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Chemical ID: 7257541
Chemical ID:
7257541
Name [?]:
(4-benzylpiperazin-1-yl)-(2-methylsulfonylphenyl)-methanone
SMILES [?]:
CS(=O)(=O)c1ccccc1C(=O)N2CCN(CC2)Cc3ccccc3
InChi [?]:
InChI=1/C19H22N2O3S/c1-25(23,24)18-10-6-5-9-17(18)19(22)21-13-11-20(12-14-21)15-16-7-3-2-4-8-16/h2-10H,11-15H2,1H3
InChi Info:
AuxInfo=1/0/N:1,23,22,24,8,7,21,25,9,6,15,17,14,18,19,20,10,5,11,16,13,12,3,4,2/E:(3,4)(7,8)(11,12)(13,14)(23,24)/CRV:25.6/rA:25nCSOOCCCCCCCONCCNCCCCCCCCC/rB:s1;d2;d2;s2;s5;d6;s7;d8;d5s9;s10;d11;s11;s13;s14;s15;s16;s13s17;s16;s19;s20;d21;s22;d23;d20s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H22N2O3S |
All Atoms: | 47 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.52282 |
Area: | 531.637 |
Solvation: | -4.76809 |
Coulombic: | -24.7276 |
Bond Count [?]
All: | 27 |
Single: | 18 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 358.456 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 2.44 |
LogP (Chemaxon): | 1.54 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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