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Chemical ID: 5459905
Chemical ID:
5459905
Name [?]:
N-(2,5-dimethylphenyl)-2-methyl-5-(4-phenylpiperazin-1-yl)carbonyl-benzenesulfonamide
SMILES [?]:
Cc1ccc(c(c1)NS(=O)(=O)c2cc(ccc2C)C(=O)N3CCN(CC3)c4ccccc4)C
InChi [?]:
InChI=1/C26H29N3O3S/c1-19-9-10-20(2)24(17-19)27-33(31,32)25-18-22(12-11-21(25)3)26(30)29-15-13-28(14-16-29)23-7-5-4-6-8-23/h4-12,17-18,27H,13-16H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,33,18,30,29,31,28,32,3,4,16,15,23,25,22,26,7,13,2,5,17,14,27,6,12,19,8,24,21,20,10,11,9/E:(5,6)(7,8)(13,14)(15,16)(31,32)/CRV:33.6/rA:33nCCCCCCCNSOOCCCCCCCCONCCNCCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;d9;d9;s9;s12;d13;s14;d15;d12s16;s17;s14;d19;s19;s21;s22;s23;s24;s21s25;s24;s27;d28;s29;d30;d27s31;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H29N3O3S |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.302 |
Area: | 649.788 |
Solvation: | -3.94273 |
Coulombic: | -36.9177 |
Bond Count [?]
All: | 36 |
Single: | 24 |
Double: | 12 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 463.593 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 4.96 |
LogP (Chemaxon): | 5.11 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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