Chemical ID: 6155636

CCC(C)NS(=O)(=O)c1ccc(cc1)NC(=O)c2ccc(c(c2)[N+](=O)[O-])C
Chemical ID:
6155636
Name [?]:
4-methyl-3-nitro-N-[4-(sec-butylsulfamoyl)phenyl]-benzamide
SMILES [?]:
CCC(C)NS(=O)(=O)c1ccc(cc1)NC(=O)c2ccc(c(c2)[N+](=O)[O-])C
InChi [?]:
InChI=1/C18H21N3O5S/c1-4-13(3)20-27(25,26)16-9-7-15(8-10-16)19-18(22)14-6-5-12(2)17(11-14)21(23)24/h5-11,13,20H,4H2,1-3H3,(H,19,22)
InChi Info:
AuxInfo=1/1/N:1,27,4,2,20,19,11,13,10,14,23,21,3,18,12,9,22,16,15,5,24,17,25,26,7,8,6/E:(7,8)(9,10)(23,24)(25,26)/CRV:21.5,27.6/rA:27cCCCCNSOOCCCCCCNCOCCCCCCN+OO-C/rB:s1;s2;s3;s3;s5;d6;d6;s6;s9;d10;s11;d12;d9s13;s12;s15;d16;s16;s18;d19;s20;d21;d18s22;s22;d24;s24;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H21N3O5S
All Atoms:27
Heavy Atoms:27
Chiral Atoms:1
ZAP Information [?]
Total:6.67739
Area:596.384
Solvation:-8.23222
Coulombic:-45.1027
Bond Count [?]
All:28
Single:18
Double:10
Rotors:8
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:391.443
H-Bond Donors:2
H-Bond Acceptors:8
XLogP:3.08
LogP (Chemaxon):3.63

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Descriptor Annotations

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