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Chemical ID: 5876274
Chemical ID:
5876274
Name [?]:
N-[(4-benzyloxy-3-methoxy-phenyl)methyl]-N-(4-diethylamino-1-methyl-butyl)-benzenesulfonamide
SMILES [?]:
CCN(CC)CCCC(C)N(Cc1ccc(c(c1)OC)OCc2ccccc2)S(=O)(=O)c3ccccc3
InChi [?]:
InChI=1/C30H40N2O4S/c1-5-31(6-2)21-13-14-25(3)32(37(33,34)28-17-11-8-12-18-28)23-27-19-20-29(30(22-27)35-4)36-24-26-15-9-7-10-16-26/h7-12,15-20,22,25H,5-6,13-14,21,23-24H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,5,10,20,2,4,26,35,25,27,34,36,7,8,24,28,33,37,14,15,6,18,12,22,9,23,13,32,16,17,3,11,30,31,19,21,29/E:(1,2)(5,6)(9,10)(11,12)(15,16)(17,18)(33,34)/CRV:37.6/rA:37cCCNCCCCCCCNCCCCCCCOCOCCCCCCCSOOCCCCCC/rB:s1;s2;s3;s4;s3;s6;s7;s8;s9;s9;s11;s12;s13;d14;s15;d16;d13s17;s17;s19;s16;s21;s22;s23;d24;s25;d26;d23s27;s11;d29;d29;s29;s32;d33;s34;d35;d32s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C30H40N2O4S |
All Atoms: | 37 |
Heavy Atoms: | 37 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 11.955 |
Area: | 707.059 |
Solvation: | -5.72146 |
Coulombic: | -30.8497 |
Bond Count [?]
All: | 39 |
Single: | 28 |
Double: | 11 |
Rotors: | 15 |
Chiral: | 0 |
Rigid Segments: | 11 |
Chemical Properties
Molecular Weight: | 524.716 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 5.97 |
LogP (Chemaxon): | 5.8 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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