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Chemical ID: 6155636
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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