ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6155603

CCC(C)NS(=O)(=O)c1ccc(cc1)NC(=O)c2cccc(c2)[N+](=O)[O-]

Chemical ID:

6155603

Name [?]:

3-nitro-N-[4-(sec-butylsulfamoyl)phenyl]-benzamide

SMILES [?]:

CCC(C)NS(=O)(=O)c1ccc(cc1)NC(=O)c2cccc(c2)[N+](=O)[O-]

InChi [?]:

InChI=1/C17H19N3O5S/c1-3-12(2)19-26(24,25)16-9-7-14(8-10-16)18-17(21)13-5-4-6-15(11-13)20(22)23/h4-12,19H,3H2,1-2H3,(H,18,21)

InChi Info:

AuxInfo=1/1/N:1,4,2,20,19,21,11,13,10,14,23,3,18,12,22,9,16,15,5,24,17,25,26,7,8,6/E:(7,8)(9,10)(22,23)(24,25)/CRV:20.5,26.6/rA:26cCCCCNSOOCCCCCCNCOCCCCCCN+OO-/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;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₁₉N₃O₅S
All Atoms:	26
Heavy Atoms:	26
Chiral Atoms:	1

ZAP Information [?]

Total:	5.74823
Area:	582.405
Solvation:	-8.81189
Coulombic:	-44.5481

Bond Count [?]

All:	27
Single:	17
Double:	10
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	377.416
H-Bond Donors:	2
H-Bond Acceptors:	8
XLogP:	2.85
LogP (Chemaxon):	3.16

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value