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Chemical ID: 6554472
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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Experimental Annotations
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Descriptor Annotations
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