1-[(2,4-dichlorophenyl)methylsulfonyl]-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide

C20H21Cl2FN2O3S — CID 53282836

IUPAC1-[(2,4-dichlorophenyl)methylsulfonyl]-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide
SMILESO=C(NCc1ccc(F)cc1)C1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)C1
InChIInChI=1S/C20H21Cl2FN2O3S/c21-17-6-5-16(19(22)10-17)13-29(27,28)25-9-1-2-15(12-25)20(26)24-11-14-3-7-18(23)8-4-14/h3-8,10,15H,1-2,9,11-13H2,(H,24,26)
InChIKeyZMCRMLPHMKIYKE-UHFFFAOYSA-N
MW459.37 g/mol
LogP3.99
Rot. Bonds6

About 1-[(2,4-dichlorophenyl)methylsulfonyl]-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide

1-[(2,4-dichlorophenyl)methylsulfonyl]-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide (PubChem CID 53282836) has the molecular formula C20H21Cl2FN2O3S and a molecular weight of 459.37 g/mol. Its IUPAC name is 1-[(2,4-dichlorophenyl)methylsulfonyl]-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[(2,4-dichlorophenyl)methylsulfonyl]-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide
PubChem CID53282836
Molecular FormulaC20H21Cl2FN2O3S
Molecular Weight459.37 g/mol
Exact Mass458.06
IUPAC Name1-[(2,4-dichlorophenyl)methylsulfonyl]-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide
SMILESO=C(NCc1ccc(F)cc1)C1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)C1
InChIInChI=1S/C20H21Cl2FN2O3S/c21-17-6-5-16(19(22)10-17)13-29(27,28)25-9-1-2-15(12-25)20(26)24-11-14-3-7-18(23)8-4-14/h3-8,10,15H,1-2,9,11-13H2,(H,24,26)
InChIKeyZMCRMLPHMKIYKE-UHFFFAOYSA-N
XLogP3.99
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.37
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2,4-dichlorophenyl)methylsulfonyl]-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]piperidine-3-carboxamide
CID 43908416
1-[(2,4-dichlorophenyl)methylsulfonyl]-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide
CID 133189340
(3R)-1-[(2,4-dichlorophenyl)methylsulfonyl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
CID 27245318
(3S)-N-[(4-fluorophenyl)methyl]-1-[(3R)-3-[(4-fluorophenyl)methylcarbamoyl]piperidin-1-yl]sulfonylpiperidine-3-carboxamide
CID 98222096
N-[2-(4-chlorophenoxy)ethyl]-1-[(2,4-dichlorophenyl)methylsulfonyl]piperidine-3-carboxamide
CID 133164305
1-(azepan-1-ylsulfonyl)-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide
CID 20911306
N-(3-chloro-4-fluorophenyl)-1-[(4-fluorophenyl)methylsulfonyl]piperidine-3-carboxamide
CID 50810841
(3R)-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-1-[(2,4-dichlorophenyl)methylsulfonyl]piperidine-3-carboxamide
CID 98054404
1-[(2,4-dichlorophenyl)methylsulfonyl]-N-[2-(2-methoxyphenoxy)ethyl]piperidine-3-carboxamide
CID 133164312
(3R)-1-[(2-chlorophenyl)methylsulfonyl]-N-[(3-methylphenyl)methyl]piperidine-3-carboxamide
CID 92642351
1-[(2,4-dichlorophenyl)methylsulfonyl]-N-[2-(2,3-dimethylphenoxy)ethyl]piperidine-3-carboxamide
CID 133165910
1-[(2,4-dichlorophenyl)methylsulfonyl]-N-[(2-fluorophenyl)methyl]piperidine-4-carboxamide
CID 53283175

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dichlorophenyl)methylsulfonyl]-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide?
The IUPAC name of 1-[(2,4-dichlorophenyl)methylsulfonyl]-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide (CID 53282836) is 1-[(2,4-dichlorophenyl)methylsulfonyl]-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-[(2,4-dichlorophenyl)methylsulfonyl]-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide?
The canonical SMILES for 1-[(2,4-dichlorophenyl)methylsulfonyl]-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide is O=C(NCc1ccc(F)cc1)C1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)C1.
What is the InChIKey of 1-[(2,4-dichlorophenyl)methylsulfonyl]-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide?
The InChIKey is ZMCRMLPHMKIYKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2FN2O3S/c21-17-6-5-16(19(22)10-17)13-29(27,28)25-9-1-2-15(12-25)20(26)24-11-14-3-7-18(23)8-4-14/h3-8,10,15H,1-2,9,11-13H2,(H,24,26).
What are the key properties of 1-[(2,4-dichlorophenyl)methylsulfonyl]-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide?
1-[(2,4-dichlorophenyl)methylsulfonyl]-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide has a molecular weight of 459.37 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dichlorophenyl)methylsulfonyl]-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide is sourced from PubChem (CID 53282836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).