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Chemical ID: 7970527
Chemical ID:
7970527
Name [?]:
4-amino-N-[2-(3-methoxy-4-pentoxy-phenyl)ethyl]benzenesulfonamide
SMILES [?]:
CCCCCOc1ccc(cc1OC)CCNS(=O)(=O)c2ccc(cc2)N
InChi [?]:
InChI=1/C20H28N2O4S/c1-3-4-5-14-26-19-11-6-16(15-20(19)25-2)12-13-22-27(23,24)18-9-7-17(21)8-10-18/h6-11,15,22H,3-5,12-14,21H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,14,2,3,4,9,23,25,22,26,8,15,16,5,11,10,24,21,7,12,27,17,19,20,13,6,18/E:(7,8)(9,10)(23,24)/CRV:27.6/rA:27nCCCCCOCCCCCCOCCCNSOOCCCCCCN/rB:s1;s2;s3;s4;s5;s6;s7;d8;s9;d10;d7s11;s12;s13;s10;s15;s16;s17;d18;d18;s18;s21;d22;s23;d24;d21s25;s24;/rC:-.0187,1.5258,.0104;.0021,-.0041,.002;.7182,-.4975,-1.2568;.739,-2.0273,-1.2652;1.4551,-2.5207,-2.524;1.4745,-3.9496,-2.5319;2.1199,-4.3277,-3.6676;2.6093,-3.3689,-4.5401;3.2656,-3.755,-5.6939;3.4349,-5.0968,-5.9805;2.9487,-6.0585,-5.1146;2.2954,-5.6783,-3.9532;1.8168,-6.623,-3.1;2.138,-7.8939,-3.6688;4.1506,-5.5121,-7.24;5.6479,-5.6462,-6.9552;6.3437,-6.0499,-8.1795;7.9912,-5.9151,-8.2784;8.3454,-6.4358,-9.5523;8.3008,-4.6104,-7.8082;8.6825,-7.0258,-7.0982;8.9266,-6.5959,-5.8067;9.4684,-7.4639,-4.8791;9.768,-8.7702,-5.2447;9.5214,-9.1987,-6.5428;8.9743,-8.3271,-7.4639;10.3163,-9.6505,-4.3092;
Chemical Details
Atom Count
Formula: | C20H28N2O4S |
All Atoms: | 55 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.6814 |
Area: | 657.994 |
Solvation: | -5.76839 |
Coulombic: | -44.004 |
Bond Count [?]
All: | 56 |
Single: | 48 |
Double: | 8 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 392.513 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 6 |
XLogP: | 2.9 |
LogP (Chemaxon): | 3.27 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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