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Chemical ID: 6212546

CN(C1CCCCC1)S(=O)(=O)c2ccc(cc2)C(=O)Nc3ccccc3c4[nH]c5ccccc5n4

Chemical ID:

6212546

Name [?]:

N-[2-(1H-benzoimidazol-2-yl)phenyl]-4-(cyclohexyl-methyl-sulfamoyl)-benzamide

SMILES [?]:

CN(C1CCCCC1)S(=O)(=O)c2ccc(cc2)C(=O)Nc3ccccc3c4[nH]c5ccccc5n4

InChi [?]:

InChI=1/C27H28N4O3S/c1-31(20-9-3-2-4-10-20)35(33,34)21-17-15-19(16-18-21)27(32)30-23-12-6-5-11-22(23)26-28-24-13-7-8-14-25(24)29-26/h5-8,11-18,20H,2-4,9-10H2,1H3,(H,28,29)(H,30,32)

InChi Info:

AuxInfo=1/1/N:1,6,5,7,24,23,31,32,4,8,25,22,30,33,14,16,13,17,15,3,12,26,21,29,34,27,18,28,35,20,2,19,10,11,9/E:(3,4)(7,8)(9,10)(13,14)(15,16)(17,18)(24,25)(28,29)(33,34)/CRV:35.6/rA:35cCNCCCCCCSOOCCCCCCCONCCCCCCCNCCCCCCN/rB:s1;s2;s3;s4;s5;s6;s3s7;s2;d9;d9;s9;s12;d13;s14;d15;d12s16;s15;d18;s18;s20;s21;d22;s23;d24;d21s25;s26;s27;s28;s29;d30;s31;d32;d29s33;d27s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₂₈N₄O₃S
All Atoms:	35
Heavy Atoms:	35
Chiral Atoms:	1

ZAP Information [?]

Total:	14.1879
Area:	701.414
Solvation:	-3.34749
Coulombic:	-48.6963

Bond Count [?]

All:	39
Single:	26
Double:	13
Rotors:	7
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	488.602
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	5.16
LogP (Chemaxon):	5.61

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value