N-cyclopentyl-N-[(2,6-difluorophenyl)methyl]-3-methylsulfonylpropanamide

C16H21F2NO3S — CID 56827228

IUPACN-cyclopentyl-N-[(2,6-difluorophenyl)methyl]-3-methylsulfonylpropanamide
SMILESCS(=O)(=O)CCC(=O)N(Cc1c(F)cccc1F)C1CCCC1
InChIInChI=1S/C16H21F2NO3S/c1-23(21,22)10-9-16(20)19(12-5-2-3-6-12)11-13-14(17)7-4-8-15(13)18/h4,7-8,12H,2-3,5-6,9-11H2,1H3
InChIKeyQYJOHBNATCHBLH-UHFFFAOYSA-N
MW345.41 g/mol
LogP2.67
Rot. Bonds6

About N-cyclopentyl-N-[(2,6-difluorophenyl)methyl]-3-methylsulfonylpropanamide

N-cyclopentyl-N-[(2,6-difluorophenyl)methyl]-3-methylsulfonylpropanamide (PubChem CID 56827228) has the molecular formula C16H21F2NO3S and a molecular weight of 345.41 g/mol. Its IUPAC name is N-cyclopentyl-N-[(2,6-difluorophenyl)methyl]-3-methylsulfonylpropanamide.

Molecular Properties

Compound NameN-cyclopentyl-N-[(2,6-difluorophenyl)methyl]-3-methylsulfonylpropanamide
PubChem CID56827228
Molecular FormulaC16H21F2NO3S
Molecular Weight345.41 g/mol
Exact Mass345.12
IUPAC NameN-cyclopentyl-N-[(2,6-difluorophenyl)methyl]-3-methylsulfonylpropanamide
SMILESCS(=O)(=O)CCC(=O)N(Cc1c(F)cccc1F)C1CCCC1
InChIInChI=1S/C16H21F2NO3S/c1-23(21,22)10-9-16(20)19(12-5-2-3-6-12)11-13-14(17)7-4-8-15(13)18/h4,7-8,12H,2-3,5-6,9-11H2,1H3
InChIKeyQYJOHBNATCHBLH-UHFFFAOYSA-N
XLogP2.67
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.41
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-N-[(2,6-difluorophenyl)methyl]-3-methylsulfonylpropanamide?
The IUPAC name of N-cyclopentyl-N-[(2,6-difluorophenyl)methyl]-3-methylsulfonylpropanamide (CID 56827228) is N-cyclopentyl-N-[(2,6-difluorophenyl)methyl]-3-methylsulfonylpropanamide.
What is the SMILES notation for N-cyclopentyl-N-[(2,6-difluorophenyl)methyl]-3-methylsulfonylpropanamide?
The canonical SMILES for N-cyclopentyl-N-[(2,6-difluorophenyl)methyl]-3-methylsulfonylpropanamide is CS(=O)(=O)CCC(=O)N(Cc1c(F)cccc1F)C1CCCC1.
What is the InChIKey of N-cyclopentyl-N-[(2,6-difluorophenyl)methyl]-3-methylsulfonylpropanamide?
The InChIKey is QYJOHBNATCHBLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F2NO3S/c1-23(21,22)10-9-16(20)19(12-5-2-3-6-12)11-13-14(17)7-4-8-15(13)18/h4,7-8,12H,2-3,5-6,9-11H2,1H3.
What are the key properties of N-cyclopentyl-N-[(2,6-difluorophenyl)methyl]-3-methylsulfonylpropanamide?
N-cyclopentyl-N-[(2,6-difluorophenyl)methyl]-3-methylsulfonylpropanamide has a molecular weight of 345.41 g/mol, XLogP of 2.67, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-N-[(2,6-difluorophenyl)methyl]-3-methylsulfonylpropanamide is sourced from PubChem (CID 56827228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).