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Chemical ID: 7311648
Chemical ID:
7311648
Name [?]:
2-[4-(diethylsulfamoyl)-2-nitro-phenoxy]-N-[4-(1-piperidyl)phenyl]-acetamide
SMILES [?]:
CCN(CC)S(=O)(=O)c1ccc(c(c1)[N+](=O)[O-])OCC(=O)Nc2ccc(cc2)N3CCCCC3
InChi [?]:
InChI=1/C23H30N4O6S/c1-3-26(4-2)34(31,32)20-12-13-22(21(16-20)27(29)30)33-17-23(28)24-18-8-10-19(11-9-18)25-14-6-5-7-15-25/h8-13,16H,3-7,14-15,17H2,1-2H3,(H,24,28)
InChi Info:
AuxInfo=1/1/N:1,5,2,4,32,31,33,24,28,25,27,10,11,30,34,14,19,23,26,9,13,12,20,22,29,3,15,21,16,17,7,8,18,6/E:(1,2)(3,4)(6,7)(8,9)(10,11)(14,15)(29,30)(31,32)/CRV:27.5,34.6/rA:34nCCNCCSOOCCCCCCN+OO-OCCONCCCCCCNCCCCC/rB:s1;s2;s3;s4;s3;d6;d6;s6;s9;d10;s11;d12;d9s13;s13;d15;s15;s12;s18;s19;d20;s20;s22;s23;d24;s25;d26;d23s27;s26;s29;s30;s31;s32;s29s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H30N4O6S |
All Atoms: | 64 |
Heavy Atoms: | 34 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 3.81701 |
Area: | 718.497 |
Solvation: | -14.1454 |
Coulombic: | -46.985 |
Bond Count [?]
All: | 36 |
Single: | 26 |
Double: | 10 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 490.574 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 10 |
XLogP: | 3.45 |
LogP (Chemaxon): | 3.63 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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