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Chemical ID: 6813648

Cc1ccc(c(c1)[N+](=O)[O-])S(=O)(=O)NCCNS(=O)(=O)c2ccccc2[N+](=O)[O-]

Chemical ID:

6813648

Name [?]:

4-methyl-2-nitro-N-[2-(2-nitrophenyl)sulfonylaminoethyl]benzenesulfonamide

SMILES [?]:

Cc1ccc(c(c1)[N+](=O)[O-])S(=O)(=O)NCCNS(=O)(=O)c2ccccc2[N+](=O)[O-]

InChi [?]:

InChI=1/C15H16N4O8S2/c1-11-6-7-15(13(10-11)19(22)23)29(26,27)17-9-8-16-28(24,25)14-5-3-2-4-12(14)18(20)21/h2-7,10,16-17H,8-9H2,1H3

InChi Info:

AuxInfo=1/0/N:1,24,23,25,22,3,4,16,15,7,2,26,6,21,5,17,14,27,8,28,29,9,10,19,20,12,13,18,11/E:(20,21)(22,23)(24,25)(26,27)/CRV:18.5,19.5,28.6,29.6/rA:29nCCCCCCCN+OO-SOONCCNSOOCCCCCCN+OO-/rB:s1;s2;d3;s4;d5;d2s6;s6;d8;s8;s5;d11;d11;s11;s14;s15;s16;s17;d18;d18;s18;s21;d22;s23;d24;d21s25;s26;d27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₅H₁₆N₄O₈S₂
All Atoms:	45
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	1.36581
Area:	610.299
Solvation:	-13.8917
Coulombic:	-42.6708

Bond Count [?]

All:	30
Single:	18
Double:	12
Rotors:	9
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	444.442
H-Bond Donors:	2
H-Bond Acceptors:	12
XLogP:	1.51
LogP (Chemaxon):	2.05

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value