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Chemical ID: 4200749
Chemical ID:
4200749
Name [?]:
4-methyl-N-[(4-methylpiperazin-1-yl)carbonylmethyl]-N-phenyl-benzenesulfonamide
SMILES [?]:
Cc1ccc(cc1)S(=O)(=O)N(CC(=O)N2CCN(CC2)C)c3ccccc3
InChi [?]:
InChI=1/C20H25N3O3S/c1-17-8-10-19(11-9-17)27(25,26)23(18-6-4-3-5-7-18)16-20(24)22-14-12-21(2)13-15-22/h3-11H,12-16H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,21,25,24,26,23,27,3,7,4,6,17,19,16,20,12,2,22,5,13,18,15,11,14,9,10,8/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(25,26)/CRV:27.6/rA:27cCCCCCCCSOONCCONCCNCCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;d8;s8;s11;s12;d13;s13;s15;s16;s17;s18;s15s19;s18;s11;s22;d23;s24;d25;d22s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H25N3O3S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.3432 |
Area: | 586.705 |
Solvation: | -4.32444 |
Coulombic: | -29.0934 |
Bond Count [?]
All: | 29 |
Single: | 20 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 387.497 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 2.67 |
LogP (Chemaxon): | 2.29 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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Chemical Mix | Source | External ID | Descriptor | Value |
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