(3S)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-[4-chloro-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide

C20H19Cl2F3N2O4S — CID 126397163

IUPAC(3S)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-[4-chloro-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)C2)cc1Cl
InChIInChI=1S/C20H19Cl2F3N2O4S/c1-31-18-7-5-14(10-17(18)22)32(29,30)27-8-2-3-12(11-27)19(28)26-13-4-6-16(21)15(9-13)20(23,24)25/h4-7,9-10,12H,2-3,8,11H2,1H3,(H,26,28)/t12-/m0/s1
InChIKeySEELYBNLSQFCGS-LBPRGKRZSA-N
MW511.35 g/mol
LogP5.06
Rot. Bonds5

About (3S)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-[4-chloro-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide

(3S)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-[4-chloro-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide (PubChem CID 126397163) has the molecular formula C20H19Cl2F3N2O4S and a molecular weight of 511.35 g/mol. Its IUPAC name is (3S)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-[4-chloro-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-[4-chloro-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide
PubChem CID126397163
Molecular FormulaC20H19Cl2F3N2O4S
Molecular Weight511.35 g/mol
Exact Mass510.04
IUPAC Name(3S)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-[4-chloro-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)C2)cc1Cl
InChIInChI=1S/C20H19Cl2F3N2O4S/c1-31-18-7-5-14(10-17(18)22)32(29,30)27-8-2-3-12(11-27)19(28)26-13-4-6-16(21)15(9-13)20(23,24)25/h4-7,9-10,12H,2-3,8,11H2,1H3,(H,26,28)/t12-/m0/s1
InChIKeySEELYBNLSQFCGS-LBPRGKRZSA-N
XLogP5.06
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.35
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-N-(3-chloro-4-methoxyphenyl)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 126398535
(3S)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-(4-methoxyphenyl)piperidine-3-carboxamide
CID 1081686
(3S)-N-(3-chloro-4-methoxyphenyl)-1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 41302602
(3R)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-phenylpiperidine-3-carboxamide
CID 1457022
(3S)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-(3-fluorophenyl)piperidine-3-carboxamide
CID 124580113
(3S)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-(3-methoxyphenyl)piperidine-3-carboxamide
CID 126398428
(3S)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 28549944
(3R)-1-(benzenesulfonyl)-N-(3-chloro-4-methoxyphenyl)piperidine-3-carboxamide
CID 38708605
(3S)-N-[4-(2-amino-2-oxoethyl)phenyl]-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 125049805
(3R)-N-tert-butyl-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 41302661
(3S)-N-(3-chloro-4-methoxyphenyl)-1-methylsulfonylpiperidine-3-carboxamide
CID 7258369
ethyl 4-[[(3R)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate
CID 41302723

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-[4-chloro-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-[4-chloro-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide (CID 126397163) is (3S)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-[4-chloro-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-[4-chloro-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-[4-chloro-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide is COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)C2)cc1Cl.
What is the InChIKey of (3S)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-[4-chloro-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide?
The InChIKey is SEELYBNLSQFCGS-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H19Cl2F3N2O4S/c1-31-18-7-5-14(10-17(18)22)32(29,30)27-8-2-3-12(11-27)19(28)26-13-4-6-16(21)15(9-13)20(23,24)25/h4-7,9-10,12H,2-3,8,11H2,1H3,(H,26,28)/t12-/m0/s1.
What are the key properties of (3S)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-[4-chloro-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide?
(3S)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-[4-chloro-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide has a molecular weight of 511.35 g/mol, XLogP of 5.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-[4-chloro-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide is sourced from PubChem (CID 126397163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).