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Chemical ID: 6492004

c1cc(ccc1NSc2ccc(cc2)[N+](=O)[O-])S(=O)(=O)Nc3ccc(cc3)S(=O)(=O)N

Chemical ID:

6492004

Name [?]:

4-(4-nitrophenyl)sulfanylamino-N-(4-sulfamoylphenyl)-benzenesulfonamide

SMILES [?]:

c1cc(ccc1NSc2ccc(cc2)[N+](=O)[O-])S(=O)(=O)Nc3ccc(cc3)S(=O)(=O)N

InChi [?]:

InChI=1/C18H16N4O6S3/c19-30(25,26)17-9-3-14(4-10-17)21-31(27,28)18-11-1-13(2-12-18)20-29-16-7-5-15(6-8-16)22(23)24/h1-12,20-21H,(H2,19,25,26)

InChi Info:

AuxInfo=1/1/N:1,5,23,27,11,13,10,14,24,26,2,4,6,22,12,9,25,3,31,7,21,15,16,17,29,30,19,20,8,28,18/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(23,24)(25,26)(27,28)/CRV:22.5,30.6,31.6/rA:31nCCCCCCNSCCCCCCN+OO-SOONCCCCCCSOON/rB:s1;d2;s3;d4;d1s5;s6;s7;s8;s9;d10;s11;d12;d9s13;s12;d15;s15;s3;d18;d18;s18;s21;s22;d23;s24;d25;d22s26;s25;d28;d28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₁₆N₄O₆S₃
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	7.10033
Area:	680.94
Solvation:	-9.92317
Coulombic:	-48.0468

Bond Count [?]

All:	33
Single:	19
Double:	14
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	480.541
H-Bond Donors:	4
H-Bond Acceptors:	10
XLogP:	2.86
LogP (Chemaxon):	2.42

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