ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6158690

CCCCNS(=O)(=O)c1ccc(cc1)NC(=O)c2cccc(c2C)[N+](=O)[O-]

Chemical ID:

6158690

Name [?]:

N-[4-(butylsulfamoyl)phenyl]-2-methyl-3-nitro-benzamide

SMILES [?]:

CCCCNS(=O)(=O)c1ccc(cc1)NC(=O)c2cccc(c2C)[N+](=O)[O-]

InChi [?]:

InChI=1/C18H21N3O5S/c1-3-4-12-19-27(25,26)15-10-8-14(9-11-15)20-18(22)16-6-5-7-17(13(16)2)21(23)24/h5-11,19H,3-4,12H2,1-2H3,(H,20,22)

InChi Info:

AuxInfo=1/1/N:1,24,2,3,20,19,21,11,13,10,14,4,23,12,9,18,22,16,5,15,25,17,26,27,7,8,6/E:(8,9)(10,11)(23,24)(25,26)/CRV:21.5,27.6/rA:27nCCCCNSOOCCCCCCNCOCCCCCCCN+OO-/rB:s1;s2;s3;s4;s5;d6;d6;s6;s9;d10;s11;d12;d9s13;s12;s15;d16;s16;s18;d19;s20;d21;d18s22;s23;s22;d25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₂₁N₃O₅S
All Atoms:	27
Heavy Atoms:	27
Chiral Atoms:	0

ZAP Information [?]

Total:	7.01027
Area:	611.516
Solvation:	-8.27763
Coulombic:	-45.3477

Bond Count [?]

All:	28
Single:	18
Double:	10
Rotors:	9
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	391.443
H-Bond Donors:	2
H-Bond Acceptors:	8
XLogP:	3.19
LogP (Chemaxon):	3.61

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