N-[(2-chloro-4-fluorophenyl)methyl]-1-methylsulfonylpiperidine-3-carboxamide

C14H18ClFN2O3S — CID 3244758

IUPACN-[(2-chloro-4-fluorophenyl)methyl]-1-methylsulfonylpiperidine-3-carboxamide
SMILESCS(=O)(=O)N1CCCC(C(=O)NCc2ccc(F)cc2Cl)C1
InChIInChI=1S/C14H18ClFN2O3S/c1-22(20,21)18-6-2-3-11(9-18)14(19)17-8-10-4-5-12(16)7-13(10)15/h4-5,7,11H,2-3,6,8-9H2,1H3,(H,17,19)
InChIKeyAYJHOACTBOMQDL-UHFFFAOYSA-N
MW348.83 g/mol
LogP1.77
Rot. Bonds4

About N-[(2-chloro-4-fluorophenyl)methyl]-1-methylsulfonylpiperidine-3-carboxamide

N-[(2-chloro-4-fluorophenyl)methyl]-1-methylsulfonylpiperidine-3-carboxamide (PubChem CID 3244758) has the molecular formula C14H18ClFN2O3S and a molecular weight of 348.83 g/mol. Its IUPAC name is N-[(2-chloro-4-fluorophenyl)methyl]-1-methylsulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound NameN-[(2-chloro-4-fluorophenyl)methyl]-1-methylsulfonylpiperidine-3-carboxamide
PubChem CID3244758
Molecular FormulaC14H18ClFN2O3S
Molecular Weight348.83 g/mol
Exact Mass348.07
IUPAC NameN-[(2-chloro-4-fluorophenyl)methyl]-1-methylsulfonylpiperidine-3-carboxamide
SMILESCS(=O)(=O)N1CCCC(C(=O)NCc2ccc(F)cc2Cl)C1
InChIInChI=1S/C14H18ClFN2O3S/c1-22(20,21)18-6-2-3-11(9-18)14(19)17-8-10-4-5-12(16)7-13(10)15/h4-5,7,11H,2-3,6,8-9H2,1H3,(H,17,19)
InChIKeyAYJHOACTBOMQDL-UHFFFAOYSA-N
XLogP1.77
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.83
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-4-fluorophenyl)methyl]-1-methylsulfonylpiperidine-3-carboxamide?
The IUPAC name of N-[(2-chloro-4-fluorophenyl)methyl]-1-methylsulfonylpiperidine-3-carboxamide (CID 3244758) is N-[(2-chloro-4-fluorophenyl)methyl]-1-methylsulfonylpiperidine-3-carboxamide.
What is the SMILES notation for N-[(2-chloro-4-fluorophenyl)methyl]-1-methylsulfonylpiperidine-3-carboxamide?
The canonical SMILES for N-[(2-chloro-4-fluorophenyl)methyl]-1-methylsulfonylpiperidine-3-carboxamide is CS(=O)(=O)N1CCCC(C(=O)NCc2ccc(F)cc2Cl)C1.
What is the InChIKey of N-[(2-chloro-4-fluorophenyl)methyl]-1-methylsulfonylpiperidine-3-carboxamide?
The InChIKey is AYJHOACTBOMQDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClFN2O3S/c1-22(20,21)18-6-2-3-11(9-18)14(19)17-8-10-4-5-12(16)7-13(10)15/h4-5,7,11H,2-3,6,8-9H2,1H3,(H,17,19).
What are the key properties of N-[(2-chloro-4-fluorophenyl)methyl]-1-methylsulfonylpiperidine-3-carboxamide?
N-[(2-chloro-4-fluorophenyl)methyl]-1-methylsulfonylpiperidine-3-carboxamide has a molecular weight of 348.83 g/mol, XLogP of 1.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-4-fluorophenyl)methyl]-1-methylsulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 3244758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).