ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6326742

Cc1ccc(cc1[N+](=O)[O-])C(=O)Nc2ccc(cc2)S(=O)(=O)NC(=O)C

Chemical ID:

6326742

Name [?]:

N-[4-(acetylsulfamoyl)phenyl]-4-methyl-3-nitro-benzamide

SMILES [?]:

Cc1ccc(cc1[N+](=O)[O-])C(=O)Nc2ccc(cc2)S(=O)(=O)NC(=O)C

InChi [?]:

InChI=1/C16H15N3O6S/c1-10-3-4-12(9-15(10)19(22)23)16(21)17-13-5-7-14(8-6-13)26(24,25)18-11(2)20/h3-9H,1-2H3,(H,17,21)(H,18,20)

InChi Info:

AuxInfo=1/1/N:1,26,3,4,15,19,16,18,6,2,24,5,14,17,7,11,13,23,8,25,12,9,10,21,22,20/E:(5,6)(7,8)(22,23)(24,25)/CRV:19.5,26.6/rA:26nCCCCCCCN+OO-CONCCCCCCSOONCOC/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s8;s5;d11;s11;s13;s14;d15;s16;d17;d14s18;s17;d20;d20;s20;s23;d24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₁₅N₃O₆S
All Atoms:	26
Heavy Atoms:	26
Chiral Atoms:	0

ZAP Information [?]

Total:	4.20797
Area:	567.947
Solvation:	-9.99071
Coulombic:	-50.6189

Bond Count [?]

All:	27
Single:	16
Double:	11
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	377.373
H-Bond Donors:	2
H-Bond Acceptors:	9
XLogP:	1.72
LogP (Chemaxon):	2.15

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