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Chemical ID: 7312207
Chemical ID:
7312207
Name [?]:
[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-(4-isopropoxyphenyl)-methanone
SMILES [?]:
Cc1ccc(cc1C)S(=O)(=O)N2CCN(CC2)C(=O)c3ccc(cc3)OC(C)C
InChi [?]:
InChI=1/C22H28N2O4S/c1-16(2)28-20-8-6-19(7-9-20)22(25)23-11-13-24(14-12-23)29(26,27)21-10-5-17(3)18(4)15-21/h5-10,15-16H,11-14H2,1-4H3
InChi Info:
AuxInfo=1/0/N:28,29,1,8,3,21,25,22,24,4,14,16,13,17,6,27,2,7,20,23,5,18,15,12,19,10,11,26,9/E:(1,2)(6,7)(8,9)(11,12)(13,14)(26,27)/CRV:29.6/rA:29nCCCCCCCCSOONCCNCCCOCCCCCCOCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;d9;d9;s9;s12;s13;s14;s15;s12s16;s15;d18;s18;s20;d21;s22;d23;d20s24;s23;s26;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H28N2O4S |
All Atoms: | 57 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.0783 |
Area: | 639.372 |
Solvation: | -3.90601 |
Coulombic: | -33.2282 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 416.535 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 3.93 |
LogP (Chemaxon): | 3.45 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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