N-[2-(4-chlorophenyl)ethyl]-1-methylsulfonylazetidine-3-carboxamide

C13H17ClN2O3S — CID 90513201

IUPACN-[2-(4-chlorophenyl)ethyl]-1-methylsulfonylazetidine-3-carboxamide
SMILESCS(=O)(=O)N1CC(C(=O)NCCc2ccc(Cl)cc2)C1
InChIInChI=1S/C13H17ClN2O3S/c1-20(18,19)16-8-11(9-16)13(17)15-7-6-10-2-4-12(14)5-3-10/h2-5,11H,6-9H2,1H3,(H,15,17)
InChIKeyYPSRJMMPBIPWHH-UHFFFAOYSA-N
MW316.81 g/mol
LogP0.89
Rot. Bonds5

About N-[2-(4-chlorophenyl)ethyl]-1-methylsulfonylazetidine-3-carboxamide

N-[2-(4-chlorophenyl)ethyl]-1-methylsulfonylazetidine-3-carboxamide (PubChem CID 90513201) has the molecular formula C13H17ClN2O3S and a molecular weight of 316.81 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)ethyl]-1-methylsulfonylazetidine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)ethyl]-1-methylsulfonylazetidine-3-carboxamide
PubChem CID90513201
Molecular FormulaC13H17ClN2O3S
Molecular Weight316.81 g/mol
Exact Mass316.06
IUPAC NameN-[2-(4-chlorophenyl)ethyl]-1-methylsulfonylazetidine-3-carboxamide
SMILESCS(=O)(=O)N1CC(C(=O)NCCc2ccc(Cl)cc2)C1
InChIInChI=1S/C13H17ClN2O3S/c1-20(18,19)16-8-11(9-16)13(17)15-7-6-10-2-4-12(14)5-3-10/h2-5,11H,6-9H2,1H3,(H,15,17)
InChIKeyYPSRJMMPBIPWHH-UHFFFAOYSA-N
XLogP0.89
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.81
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(4-chlorophenyl)ethyl]-1-ethylsulfonylpiperidine-4-carboxamide
CID 4072850
1-N,4-N-bis[2-(4-chlorophenyl)ethyl]cyclohexane-1,4-dicarboxamide
CID 26644708
(3R)-N-[2-(4-chlorophenyl)ethyl]-1-propylsulfonylpiperidine-3-carboxamide
CID 51393659
N-[2-(4-chlorophenyl)ethyl]-1-(dimethylsulfamoyl)piperidine-4-carboxamide
CID 56921790
N-[2-(4-chlorophenyl)ethyl]-1-methylpyrrolidine-3-carboxamide
CID 110853463
3,4-bis[2-(4-chlorophenyl)ethylcarbamoyl]pyrrolidine-1-carboxylic acid
CID 154961386
N-[2-(4-chlorophenyl)ethyl]-4-hydroxycyclohexane-1-carboxamide
CID 112529064
N-[2-(4-chlorophenyl)ethyl]-5-oxo-1-pentan-3-ylpyrrolidine-3-carboxamide
CID 112826660
(2R)-N-[2-(4-chlorophenyl)ethyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125065090
N-[(4-chlorophenyl)methyl]-1-cyclopropylsulfonylazetidine-3-carboxamide
CID 90513373
N-[2-(4-chlorophenyl)ethyl]-1-pyridin-3-ylsulfonylpiperidine-3-carboxamide
CID 122175043
N-[2-(4-methylsulfonylphenyl)ethyl]cyclopropanecarboxamide
CID 110790600

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)ethyl]-1-methylsulfonylazetidine-3-carboxamide?
The IUPAC name of N-[2-(4-chlorophenyl)ethyl]-1-methylsulfonylazetidine-3-carboxamide (CID 90513201) is N-[2-(4-chlorophenyl)ethyl]-1-methylsulfonylazetidine-3-carboxamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)ethyl]-1-methylsulfonylazetidine-3-carboxamide?
The canonical SMILES for N-[2-(4-chlorophenyl)ethyl]-1-methylsulfonylazetidine-3-carboxamide is CS(=O)(=O)N1CC(C(=O)NCCc2ccc(Cl)cc2)C1.
What is the InChIKey of N-[2-(4-chlorophenyl)ethyl]-1-methylsulfonylazetidine-3-carboxamide?
The InChIKey is YPSRJMMPBIPWHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O3S/c1-20(18,19)16-8-11(9-16)13(17)15-7-6-10-2-4-12(14)5-3-10/h2-5,11H,6-9H2,1H3,(H,15,17).
What are the key properties of N-[2-(4-chlorophenyl)ethyl]-1-methylsulfonylazetidine-3-carboxamide?
N-[2-(4-chlorophenyl)ethyl]-1-methylsulfonylazetidine-3-carboxamide has a molecular weight of 316.81 g/mol, XLogP of 0.89, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)ethyl]-1-methylsulfonylazetidine-3-carboxamide is sourced from PubChem (CID 90513201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).