(3S)-N-(4-chloro-3-fluorophenyl)-1-methylsulfonylpiperidine-3-carboxamide

C13H16ClFN2O3S — CID 139267759

IUPAC(3S)-N-(4-chloro-3-fluorophenyl)-1-methylsulfonylpiperidine-3-carboxamide
SMILESCS(=O)(=O)N1CCC[C@H](C(=O)Nc2ccc(Cl)c(F)c2)C1
InChIInChI=1S/C13H16ClFN2O3S/c1-21(19,20)17-6-2-3-9(8-17)13(18)16-10-4-5-11(14)12(15)7-10/h4-5,7,9H,2-3,6,8H2,1H3,(H,16,18)/t9-/m0/s1
InChIKeyGRRLMNOEYDEZJF-VIFPVBQESA-N
MW334.80 g/mol
LogP2.09
Rot. Bonds3

About (3S)-N-(4-chloro-3-fluorophenyl)-1-methylsulfonylpiperidine-3-carboxamide

(3S)-N-(4-chloro-3-fluorophenyl)-1-methylsulfonylpiperidine-3-carboxamide (PubChem CID 139267759) has the molecular formula C13H16ClFN2O3S and a molecular weight of 334.80 g/mol. Its IUPAC name is (3S)-N-(4-chloro-3-fluorophenyl)-1-methylsulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(4-chloro-3-fluorophenyl)-1-methylsulfonylpiperidine-3-carboxamide
PubChem CID139267759
Molecular FormulaC13H16ClFN2O3S
Molecular Weight334.80 g/mol
Exact Mass334.06
IUPAC Name(3S)-N-(4-chloro-3-fluorophenyl)-1-methylsulfonylpiperidine-3-carboxamide
SMILESCS(=O)(=O)N1CCC[C@H](C(=O)Nc2ccc(Cl)c(F)c2)C1
InChIInChI=1S/C13H16ClFN2O3S/c1-21(19,20)17-6-2-3-9(8-17)13(18)16-10-4-5-11(14)12(15)7-10/h4-5,7,9H,2-3,6,8H2,1H3,(H,16,18)/t9-/m0/s1
InChIKeyGRRLMNOEYDEZJF-VIFPVBQESA-N
XLogP2.09
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.80
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-(4-chloro-3-fluorophenyl)-1-methylsulfonylpiperidine-3-carboxamide?
The IUPAC name of (3S)-N-(4-chloro-3-fluorophenyl)-1-methylsulfonylpiperidine-3-carboxamide (CID 139267759) is (3S)-N-(4-chloro-3-fluorophenyl)-1-methylsulfonylpiperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-(4-chloro-3-fluorophenyl)-1-methylsulfonylpiperidine-3-carboxamide?
The canonical SMILES for (3S)-N-(4-chloro-3-fluorophenyl)-1-methylsulfonylpiperidine-3-carboxamide is CS(=O)(=O)N1CCC[C@H](C(=O)Nc2ccc(Cl)c(F)c2)C1.
What is the InChIKey of (3S)-N-(4-chloro-3-fluorophenyl)-1-methylsulfonylpiperidine-3-carboxamide?
The InChIKey is GRRLMNOEYDEZJF-VIFPVBQESA-N. The full InChI is InChI=1S/C13H16ClFN2O3S/c1-21(19,20)17-6-2-3-9(8-17)13(18)16-10-4-5-11(14)12(15)7-10/h4-5,7,9H,2-3,6,8H2,1H3,(H,16,18)/t9-/m0/s1.
What are the key properties of (3S)-N-(4-chloro-3-fluorophenyl)-1-methylsulfonylpiperidine-3-carboxamide?
(3S)-N-(4-chloro-3-fluorophenyl)-1-methylsulfonylpiperidine-3-carboxamide has a molecular weight of 334.80 g/mol, XLogP of 2.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(4-chloro-3-fluorophenyl)-1-methylsulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 139267759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).