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Chemical ID: 6155605

c1cc(ccc1NC(=O)c2cc(cc(c2)[N+](=O)[O-])[N+](=O)[O-])S(=O)(=O)N3CCCCC3

Chemical ID:

6155605

Name [?]:

3,5-dinitro-N-[4-(1-piperidylsulfonyl)phenyl]-benzamide

SMILES [?]:

c1cc(ccc1NC(=O)c2cc(cc(c2)[N+](=O)[O-])[N+](=O)[O-])S(=O)(=O)N3CCCCC3

InChi [?]:

InChI=1/C18H18N4O7S/c23-18(13-10-15(21(24)25)12-16(11-13)22(26)27)19-14-4-6-17(7-5-14)30(28,29)20-8-2-1-3-9-20/h4-7,10-12H,1-3,8-9H2,(H,19,23)

InChi Info:

AuxInfo=1/1/N:28,27,29,1,5,2,4,26,30,11,15,13,10,6,12,14,3,8,7,25,19,16,9,20,21,17,18,23,24,22/E:(2,3)(4,5)(6,7)(8,9)(10,11)(15,16)(21,22)(24,25,26,27)(28,29)/CRV:21.5,22.5,30.6/rA:30nCCCCCCNCOCCCCCCN+OO-N+OO-SOONCCCCC/rB:s1;d2;s3;d4;d1s5;s6;s7;d8;s8;s10;d11;s12;d13;d10s14;s14;d16;s16;s12;d19;s19;s3;d22;d22;s22;s25;s26;s27;s28;s25s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₁₈N₄O₇S
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	-0.13904
Area:	640.133
Solvation:	-16.1424
Coulombic:	-43.5022

Bond Count [?]

All:	32
Single:	21
Double:	11
Rotors:	7
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	434.424
H-Bond Donors:	1
H-Bond Acceptors:	11
XLogP:	2.48
LogP (Chemaxon):	2.86

Name Annotations

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

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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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