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Chemical ID: 5819022

Cc1ccc(cc1)S(=O)(=O)N(CC(=O)NN=Cc2ccc(cc2)C(=O)O)C3CCCCC3

Chemical ID:

5819022

Name [?]:

4-[[2-(cyclohexyl-(p-tolylsulfonyl)amino)acetyl]aminoiminomethyl]benzoic acid

SMILES [?]:

Cc1ccc(cc1)S(=O)(=O)N(CC(=O)NN=Cc2ccc(cc2)C(=O)O)C3CCCCC3

InChi [?]:

InChI=1/C23H27N3O5S/c1-17-7-13-21(14-8-17)32(30,31)26(20-5-3-2-4-6-20)16-22(27)25-24-15-18-9-11-19(12-10-18)23(28)29/h7-15,20H,2-6,16H2,1H3,(H,25,27)(H,28,29)

InChi Info:

AuxInfo=1/1/N:1,30,29,31,28,32,3,7,19,23,20,22,4,6,17,12,2,18,21,27,5,13,24,16,15,11,14,25,26,9,10,8/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(28,29)(30,31)/CRV:32.6/rA:32cCCCCCCCSOONCCONNCCCCCCCCOOCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;d8;s8;s11;s12;d13;s13;s15;w16;s17;s18;d19;s20;d21;d18s22;s21;d24;s24;s11;s27;s28;s29;s30;s27s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₇N₃O₅S
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	1

ZAP Information [?]

Total:	11.0579
Area:	681.515
Solvation:	-5.97996
Coulombic:	-53.9405

Bond Count [?]

All:	34
Single:	23
Double:	11
Rotors:	9
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	457.544
H-Bond Donors:	2
H-Bond Acceptors:	8
XLogP:	4.73
LogP (Chemaxon):	3.96

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