N-(3-chloro-2-methylphenyl)-1-[(4-fluorophenyl)methylsulfonyl]piperidine-3-carboxamide

C20H22ClFN2O3S — CID 50811103

IUPACN-(3-chloro-2-methylphenyl)-1-[(4-fluorophenyl)methylsulfonyl]piperidine-3-carboxamide
SMILESCc1c(Cl)cccc1NC(=O)C1CCCN(S(=O)(=O)Cc2ccc(F)cc2)C1
InChIInChI=1S/C20H22ClFN2O3S/c1-14-18(21)5-2-6-19(14)23-20(25)16-4-3-11-24(12-16)28(26,27)13-15-7-9-17(22)10-8-15/h2,5-10,16H,3-4,11-13H2,1H3,(H,23,25)
InChIKeyPFYDPVCGCOKIKC-UHFFFAOYSA-N
MW424.93 g/mol
LogP3.97
Rot. Bonds5

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

N-(3-chloro-2-methylphenyl)-1-[(4-fluorophenyl)methylsulfonyl]piperidine-3-carboxamide (PubChem CID 50811103) has the molecular formula C20H22ClFN2O3S and a molecular weight of 424.93 g/mol. Its IUPAC name is N-(3-chloro-2-methylphenyl)-1-[(4-fluorophenyl)methylsulfonyl]piperidine-3-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-2-methylphenyl)-1-[(4-fluorophenyl)methylsulfonyl]piperidine-3-carboxamide
PubChem CID50811103
Molecular FormulaC20H22ClFN2O3S
Molecular Weight424.93 g/mol
Exact Mass424.10
IUPAC NameN-(3-chloro-2-methylphenyl)-1-[(4-fluorophenyl)methylsulfonyl]piperidine-3-carboxamide
SMILESCc1c(Cl)cccc1NC(=O)C1CCCN(S(=O)(=O)Cc2ccc(F)cc2)C1
InChIInChI=1S/C20H22ClFN2O3S/c1-14-18(21)5-2-6-19(14)23-20(25)16-4-3-11-24(12-16)28(26,27)13-15-7-9-17(22)10-8-15/h2,5-10,16H,3-4,11-13H2,1H3,(H,23,25)
InChIKeyPFYDPVCGCOKIKC-UHFFFAOYSA-N
XLogP3.97
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.93
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-chloro-2-methylphenyl)-1-propylsulfonylpiperidine-3-carboxamide
CID 55647082
N-(3-chloro-2-methylphenyl)-1-[(4-fluorophenyl)methyl]piperidine-3-carboxamide
CID 43921645
(3R)-N-(3-chloro-4-methylphenyl)-1-[(4-fluorophenyl)methylsulfonyl]piperidine-3-carboxamide
CID 92642191
(3S)-1-[(4-fluorophenyl)methylsulfonyl]-N-(3-methylphenyl)piperidine-3-carboxamide
CID 92642100
(3S)-N-(3-fluorophenyl)-1-[(4-fluorophenyl)methylsulfonyl]piperidine-3-carboxamide
CID 92642216
(3R)-1-[(2-chlorophenyl)methylsulfonyl]-N-(2,3-dimethylphenyl)piperidine-3-carboxamide
CID 92641578
N-(3-chloro-4-fluorophenyl)-1-[(4-fluorophenyl)methylsulfonyl]piperidine-3-carboxamide
CID 50810841
(3S)-1-[(4-chlorophenyl)methylsulfonyl]-N-(2,6-dimethylphenyl)piperidine-3-carboxamide
CID 92641894
(3R)-N-(3-chloro-2-methylphenyl)-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide
CID 1081678
(3R)-N-(4-bromo-2-fluorophenyl)-1-[(4-fluorophenyl)methylsulfonyl]piperidine-3-carboxamide
CID 92642245
(3R)-1-[(4-chlorophenyl)methylsulfonyl]-N-(2-propan-2-ylphenyl)piperidine-3-carboxamide
CID 92642013
(3R)-N-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]-1-[(2,6-dichlorophenyl)methylsulfonyl]piperidine-3-carboxamide
CID 99667016

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-methylphenyl)-1-[(4-fluorophenyl)methylsulfonyl]piperidine-3-carboxamide?
The IUPAC name of N-(3-chloro-2-methylphenyl)-1-[(4-fluorophenyl)methylsulfonyl]piperidine-3-carboxamide (CID 50811103) is N-(3-chloro-2-methylphenyl)-1-[(4-fluorophenyl)methylsulfonyl]piperidine-3-carboxamide.
What is the SMILES notation for N-(3-chloro-2-methylphenyl)-1-[(4-fluorophenyl)methylsulfonyl]piperidine-3-carboxamide?
The canonical SMILES for N-(3-chloro-2-methylphenyl)-1-[(4-fluorophenyl)methylsulfonyl]piperidine-3-carboxamide is Cc1c(Cl)cccc1NC(=O)C1CCCN(S(=O)(=O)Cc2ccc(F)cc2)C1.
What is the InChIKey of N-(3-chloro-2-methylphenyl)-1-[(4-fluorophenyl)methylsulfonyl]piperidine-3-carboxamide?
The InChIKey is PFYDPVCGCOKIKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClFN2O3S/c1-14-18(21)5-2-6-19(14)23-20(25)16-4-3-11-24(12-16)28(26,27)13-15-7-9-17(22)10-8-15/h2,5-10,16H,3-4,11-13H2,1H3,(H,23,25).
What are the key properties of N-(3-chloro-2-methylphenyl)-1-[(4-fluorophenyl)methylsulfonyl]piperidine-3-carboxamide?
N-(3-chloro-2-methylphenyl)-1-[(4-fluorophenyl)methylsulfonyl]piperidine-3-carboxamide has a molecular weight of 424.93 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-methylphenyl)-1-[(4-fluorophenyl)methylsulfonyl]piperidine-3-carboxamide is sourced from PubChem (CID 50811103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).