N-[3-(3-chlorophenyl)cyclobutyl]-3-methylsulfonylpropanamide

C14H18ClNO3S — CID 75533952

IUPACN-[3-(3-chlorophenyl)cyclobutyl]-3-methylsulfonylpropanamide
SMILESCS(=O)(=O)CCC(=O)NC1CC(c2cccc(Cl)c2)C1
InChIInChI=1S/C14H18ClNO3S/c1-20(18,19)6-5-14(17)16-13-8-11(9-13)10-3-2-4-12(15)7-10/h2-4,7,11,13H,5-6,8-9H2,1H3,(H,16,17)
InChIKeyMLXSJABORAWJEE-UHFFFAOYSA-N
MW315.82 g/mol
LogP2.14
Rot. Bonds5

About N-[3-(3-chlorophenyl)cyclobutyl]-3-methylsulfonylpropanamide

N-[3-(3-chlorophenyl)cyclobutyl]-3-methylsulfonylpropanamide (PubChem CID 75533952) has the molecular formula C14H18ClNO3S and a molecular weight of 315.82 g/mol. Its IUPAC name is N-[3-(3-chlorophenyl)cyclobutyl]-3-methylsulfonylpropanamide.

Molecular Properties

Compound NameN-[3-(3-chlorophenyl)cyclobutyl]-3-methylsulfonylpropanamide
PubChem CID75533952
Molecular FormulaC14H18ClNO3S
Molecular Weight315.82 g/mol
Exact Mass315.07
IUPAC NameN-[3-(3-chlorophenyl)cyclobutyl]-3-methylsulfonylpropanamide
SMILESCS(=O)(=O)CCC(=O)NC1CC(c2cccc(Cl)c2)C1
InChIInChI=1S/C14H18ClNO3S/c1-20(18,19)6-5-14(17)16-13-8-11(9-13)10-3-2-4-12(15)7-10/h2-4,7,11,13H,5-6,8-9H2,1H3,(H,16,17)
InChIKeyMLXSJABORAWJEE-UHFFFAOYSA-N
XLogP2.14
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.82
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[3-(3-chlorophenyl)cyclobutyl]-3-methylsulfonylpropanamide?
The IUPAC name of N-[3-(3-chlorophenyl)cyclobutyl]-3-methylsulfonylpropanamide (CID 75533952) is N-[3-(3-chlorophenyl)cyclobutyl]-3-methylsulfonylpropanamide.
What is the SMILES notation for N-[3-(3-chlorophenyl)cyclobutyl]-3-methylsulfonylpropanamide?
The canonical SMILES for N-[3-(3-chlorophenyl)cyclobutyl]-3-methylsulfonylpropanamide is CS(=O)(=O)CCC(=O)NC1CC(c2cccc(Cl)c2)C1.
What is the InChIKey of N-[3-(3-chlorophenyl)cyclobutyl]-3-methylsulfonylpropanamide?
The InChIKey is MLXSJABORAWJEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO3S/c1-20(18,19)6-5-14(17)16-13-8-11(9-13)10-3-2-4-12(15)7-10/h2-4,7,11,13H,5-6,8-9H2,1H3,(H,16,17).
What are the key properties of N-[3-(3-chlorophenyl)cyclobutyl]-3-methylsulfonylpropanamide?
N-[3-(3-chlorophenyl)cyclobutyl]-3-methylsulfonylpropanamide has a molecular weight of 315.82 g/mol, XLogP of 2.14, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-chlorophenyl)cyclobutyl]-3-methylsulfonylpropanamide is sourced from PubChem (CID 75533952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).