(3R)-1-(3-chloro-4-fluorophenyl)sulfonyl-3-methyl-N-[(2-methylphenyl)methyl]piperidine-3-carboxamide

C21H24ClFN2O3S — CID 93071380

IUPAC(3R)-1-(3-chloro-4-fluorophenyl)sulfonyl-3-methyl-N-[(2-methylphenyl)methyl]piperidine-3-carboxamide
SMILESCc1ccccc1CNC(=O)[C@]1(C)CCCN(S(=O)(=O)c2ccc(F)c(Cl)c2)C1
InChIInChI=1S/C21H24ClFN2O3S/c1-15-6-3-4-7-16(15)13-24-20(26)21(2)10-5-11-25(14-21)29(27,28)17-8-9-19(23)18(22)12-17/h3-4,6-9,12H,5,10-11,13-14H2,1-2H3,(H,24,26)/t21-/m1/s1
InChIKeyMTYJTEURPVBMNT-OAQYLSRUSA-N
MW438.95 g/mol
LogP3.89
Rot. Bonds5

About (3R)-1-(3-chloro-4-fluorophenyl)sulfonyl-3-methyl-N-[(2-methylphenyl)methyl]piperidine-3-carboxamide

(3R)-1-(3-chloro-4-fluorophenyl)sulfonyl-3-methyl-N-[(2-methylphenyl)methyl]piperidine-3-carboxamide (PubChem CID 93071380) has the molecular formula C21H24ClFN2O3S and a molecular weight of 438.95 g/mol. Its IUPAC name is (3R)-1-(3-chloro-4-fluorophenyl)sulfonyl-3-methyl-N-[(2-methylphenyl)methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-(3-chloro-4-fluorophenyl)sulfonyl-3-methyl-N-[(2-methylphenyl)methyl]piperidine-3-carboxamide
PubChem CID93071380
Molecular FormulaC21H24ClFN2O3S
Molecular Weight438.95 g/mol
Exact Mass438.12
IUPAC Name(3R)-1-(3-chloro-4-fluorophenyl)sulfonyl-3-methyl-N-[(2-methylphenyl)methyl]piperidine-3-carboxamide
SMILESCc1ccccc1CNC(=O)[C@]1(C)CCCN(S(=O)(=O)c2ccc(F)c(Cl)c2)C1
InChIInChI=1S/C21H24ClFN2O3S/c1-15-6-3-4-7-16(15)13-24-20(26)21(2)10-5-11-25(14-21)29(27,28)17-8-9-19(23)18(22)12-17/h3-4,6-9,12H,5,10-11,13-14H2,1-2H3,(H,24,26)/t21-/m1/s1
InChIKeyMTYJTEURPVBMNT-OAQYLSRUSA-N
XLogP3.89
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.95
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-chloro-4-fluorophenyl)sulfonyl-3-methyl-N-[(2-methylphenyl)methyl]piperidine-3-carboxamide
CID 53011236
(3R)-3-methyl-N-[(2-methylphenyl)methyl]-1-(3-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 95088204
(3R)-1-(2-chlorophenyl)sulfonyl-3-methyl-N-[(2-methylphenyl)methyl]piperidine-3-carboxamide
CID 95088198
(3R)-1-(3-chloro-2-methylphenyl)sulfonyl-3-methyl-N-[(2-methylphenyl)methyl]piperidine-3-carboxamide
CID 95088208
(3R)-1-(4-cyclohexylphenyl)sulfonyl-3-methyl-N-[(2-methylphenyl)methyl]piperidine-3-carboxamide
CID 95088178
(3R)-1-(2,4-dimethylphenyl)sulfonyl-3-methyl-N-[(2-methylphenyl)methyl]piperidine-3-carboxamide
CID 95088188
(3R)-1-(3,4-dimethylphenyl)sulfonyl-N-[(4-fluorophenyl)methyl]-3-methylpiperidine-3-carboxamide
CID 95088296
(3R)-1-(3,4-dimethylphenyl)sulfonyl-N-[(3-fluorophenyl)methyl]-3-methylpiperidine-3-carboxamide
CID 95088416
1-(2,6-difluorobenzoyl)-3-methyl-N-[(2-methylphenyl)methyl]piperidine-3-carboxamide
CID 53117054
(3R)-N-benzyl-1-(4-ethylphenyl)sulfonyl-3-methylpiperidine-3-carboxamide
CID 95088364
(3S)-1-(4-bromophenyl)sulfonyl-N-[(4-fluorophenyl)methyl]-3-methylpiperidine-3-carboxamide
CID 93071390
5-(azepan-1-ylsulfonyl)-2-methyl-N-[(2-methylphenyl)methyl]benzamide
CID 28590332

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(3-chloro-4-fluorophenyl)sulfonyl-3-methyl-N-[(2-methylphenyl)methyl]piperidine-3-carboxamide?
The IUPAC name of (3R)-1-(3-chloro-4-fluorophenyl)sulfonyl-3-methyl-N-[(2-methylphenyl)methyl]piperidine-3-carboxamide (CID 93071380) is (3R)-1-(3-chloro-4-fluorophenyl)sulfonyl-3-methyl-N-[(2-methylphenyl)methyl]piperidine-3-carboxamide.
What is the SMILES notation for (3R)-1-(3-chloro-4-fluorophenyl)sulfonyl-3-methyl-N-[(2-methylphenyl)methyl]piperidine-3-carboxamide?
The canonical SMILES for (3R)-1-(3-chloro-4-fluorophenyl)sulfonyl-3-methyl-N-[(2-methylphenyl)methyl]piperidine-3-carboxamide is Cc1ccccc1CNC(=O)[C@]1(C)CCCN(S(=O)(=O)c2ccc(F)c(Cl)c2)C1.
What is the InChIKey of (3R)-1-(3-chloro-4-fluorophenyl)sulfonyl-3-methyl-N-[(2-methylphenyl)methyl]piperidine-3-carboxamide?
The InChIKey is MTYJTEURPVBMNT-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H24ClFN2O3S/c1-15-6-3-4-7-16(15)13-24-20(26)21(2)10-5-11-25(14-21)29(27,28)17-8-9-19(23)18(22)12-17/h3-4,6-9,12H,5,10-11,13-14H2,1-2H3,(H,24,26)/t21-/m1/s1.
What are the key properties of (3R)-1-(3-chloro-4-fluorophenyl)sulfonyl-3-methyl-N-[(2-methylphenyl)methyl]piperidine-3-carboxamide?
(3R)-1-(3-chloro-4-fluorophenyl)sulfonyl-3-methyl-N-[(2-methylphenyl)methyl]piperidine-3-carboxamide has a molecular weight of 438.95 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(3-chloro-4-fluorophenyl)sulfonyl-3-methyl-N-[(2-methylphenyl)methyl]piperidine-3-carboxamide is sourced from PubChem (CID 93071380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).