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Chemical ID: 5743196

Cc1cccc(c1C)N(CC(=O)NN=Cc2ccc(cc2)C(=O)O)S(=O)(=O)c3ccccc3

Chemical ID:

5743196

Name [?]:

4-[[2-[(2,3-dimethylphenyl)-phenylsulfonyl-amino]acetyl]aminoiminomethyl]benzoic acid

SMILES [?]:

Cc1cccc(c1C)N(CC(=O)NN=Cc2ccc(cc2)C(=O)O)S(=O)(=O)c3ccccc3

InChi [?]:

InChI=1/C24H23N3O5S/c1-17-7-6-10-22(18(17)2)27(33(31,32)21-8-4-3-5-9-21)16-23(28)26-25-15-19-11-13-20(14-12-19)24(29)30/h3-15H,16H2,1-2H3,(H,26,28)(H,29,30)

InChi Info:

AuxInfo=1/1/N:1,8,31,30,32,4,3,29,33,5,17,21,18,20,15,10,2,7,16,19,28,6,11,22,14,13,9,12,23,24,26,27,25/E:(4,5)(8,9)(11,12)(13,14)(29,30)(31,32)/CRV:33.6/rA:33cCCCCCCCCNCCONNCCCCCCCCOOSOOCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s6;s9;s10;d11;s11;s13;w14;s15;s16;d17;s18;d19;d16s20;s19;d22;s22;s9;d25;d25;s25;s28;d29;s30;d31;d28s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₃N₃O₅S
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	1

ZAP Information [?]

Total:	10.5495
Area:	670.834
Solvation:	-6.22135
Coulombic:	-54.1328

Bond Count [?]

All:	35
Single:	21
Double:	14
Rotors:	9
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	465.523
H-Bond Donors:	2
H-Bond Acceptors:	8
XLogP:	5.29
LogP (Chemaxon):	4.53

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

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Chemical Mix	Source	External ID	Descriptor	Value