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Chemical ID: 7306415
Chemical ID:
7306415
Name [?]:
(3,4-diethoxyphenyl)-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-methanone
SMILES [?]:
CCOc1ccc(cc1OCC)C(=O)N2CCN(CC2)S(=O)(=O)c3ccc(cc3C)C
InChi [?]:
InChI=1/C23H30N2O5S/c1-5-29-20-9-8-19(16-21(20)30-6-2)23(26)24-11-13-25(14-12-24)31(27,28)22-10-7-17(3)15-18(22)4/h7-10,15-16H,5-6,11-14H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,12,31,30,2,11,26,6,5,25,16,20,17,19,28,8,27,29,7,4,9,24,13,15,18,14,22,23,3,10,21/E:(11,12)(13,14)(27,28)/CRV:31.6/rA:31nCCOCCCCCCOCCCONCCNCCSOOCCCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s11;s7;d13;s13;s15;s16;s17;s18;s15s19;s18;d21;d21;s21;s24;d25;s26;d27;d24s28;s29;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H30N2O5S |
All Atoms: | 61 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.2496 |
Area: | 661.02 |
Solvation: | -6.27593 |
Coulombic: | -38.9425 |
Bond Count [?]
All: | 33 |
Single: | 24 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 446.561 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 7 |
XLogP: | 3.33 |
LogP (Chemaxon): | 3.12 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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