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Chemical ID: 7334991
Chemical ID:
7334991
Name [?]:
N-(3-methylsulfanylphenyl)-1-[3-(trifluoromethyl)phenyl]sulfonyl-piperidine-4-carboxamide
SMILES [?]:
CSc1cccc(c1)NC(=O)C2CCN(CC2)S(=O)(=O)c3cccc(c3)C(F)(F)F
InChi [?]:
InChI=1/C20H21F3N2O3S2/c1-29-17-6-3-5-16(13-17)24-19(26)14-8-10-25(11-9-14)30(27,28)18-7-2-4-15(12-18)20(21,22)23/h2-7,12-14H,8-11H2,1H3,(H,24,26)
InChi Info:
AuxInfo=1/1/N:1,23,5,24,6,4,22,13,17,14,16,26,8,12,25,7,3,21,10,27,28,29,30,9,15,11,19,20,2,18/E:(8,9)(10,11)(21,22,23)(27,28)/CRV:30.6/rA:30nCSCCCCCCNCOCCCNCCSOOCCCCCCCFFF/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;d10;s10;s12;s13;s14;s15;s12s16;s15;d18;d18;s18;s21;d22;s23;d24;d21s25;s25;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H21F3N2O3S2 |
All Atoms: | 51 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.3561 |
Area: | 632.237 |
Solvation: | -4.44986 |
Coulombic: | -46.6111 |
Bond Count [?]
All: | 32 |
Single: | 23 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 458.52 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 4.05 |
LogP (Chemaxon): | 4.3 |
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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