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Chemical ID: 6554472

Cc1ccc(cc1C)NS(=O)(=O)c2ccc(c(c2)C(=O)N3CCN(CC3)Cc4ccccc4)Cl

Chemical ID:

6554472

Name [?]:

3-(4-benzylpiperazin-1-yl)carbonyl-4-chloro-N-(3,4-dimethylphenyl)-benzenesulfonamide

SMILES [?]:

Cc1ccc(cc1C)NS(=O)(=O)c2ccc(c(c2)C(=O)N3CCN(CC3)Cc4ccccc4)Cl

InChi [?]:

InChI=1/C26H28ClN3O3S/c1-19-8-9-22(16-20(19)2)28-34(32,33)23-10-11-25(27)24(17-23)26(31)30-14-12-29(13-15-30)18-21-6-4-3-5-7-21/h3-11,16-17,28H,12-15,18H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,8,31,30,32,29,33,3,4,14,15,23,25,22,26,6,18,27,2,7,28,5,13,17,16,19,34,9,24,21,20,11,12,10/E:(4,5)(6,7)(12,13)(14,15)(32,33)/CRV:34.6/rA:34nCCCCCCCCNSOOCCCCCCCONCCNCCCCCCCCCCl/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;s9;d10;d10;s10;s13;d14;s15;d16;d13s17;s17;d19;s19;s21;s22;s23;s24;s21s25;s24;s27;s28;d29;s30;d31;d28s32;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₈ClN₃O₃S
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	0

ZAP Information [?]

Total:	14.106
Area:	716.055
Solvation:	-3.79533
Coulombic:	-35.6799

Bond Count [?]

All:	37
Single:	25
Double:	12
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	498.038
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	5.11
LogP (Chemaxon):	4.64

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