[(3S)-3-(difluoromethyl)pyrrolidin-1-yl]-(3-methylsulfonylphenyl)methanone

C13H15F2NO3S — CID 138466661

IUPAC[(3S)-3-(difluoromethyl)pyrrolidin-1-yl]-(3-methylsulfonylphenyl)methanone
SMILESCS(=O)(=O)c1cccc(C(=O)N2CC[C@H](C(F)F)C2)c1
InChIInChI=1S/C13H15F2NO3S/c1-20(18,19)11-4-2-3-9(7-11)13(17)16-6-5-10(8-16)12(14)15/h2-4,7,10,12H,5-6,8H2,1H3/t10-/m0/s1
InChIKeyBGHLSRKEAOCSKG-JTQLQIEISA-N
MW303.33 g/mol
LogP1.82
Rot. Bonds3

About [(3S)-3-(difluoromethyl)pyrrolidin-1-yl]-(3-methylsulfonylphenyl)methanone

[(3S)-3-(difluoromethyl)pyrrolidin-1-yl]-(3-methylsulfonylphenyl)methanone (PubChem CID 138466661) has the molecular formula C13H15F2NO3S and a molecular weight of 303.33 g/mol. Its IUPAC name is [(3S)-3-(difluoromethyl)pyrrolidin-1-yl]-(3-methylsulfonylphenyl)methanone.

Molecular Properties

Compound Name[(3S)-3-(difluoromethyl)pyrrolidin-1-yl]-(3-methylsulfonylphenyl)methanone
PubChem CID138466661
Molecular FormulaC13H15F2NO3S
Molecular Weight303.33 g/mol
Exact Mass303.07
IUPAC Name[(3S)-3-(difluoromethyl)pyrrolidin-1-yl]-(3-methylsulfonylphenyl)methanone
SMILESCS(=O)(=O)c1cccc(C(=O)N2CC[C@H](C(F)F)C2)c1
InChIInChI=1S/C13H15F2NO3S/c1-20(18,19)11-4-2-3-9(7-11)13(17)16-6-5-10(8-16)12(14)15/h2-4,7,10,12H,5-6,8H2,1H3/t10-/m0/s1
InChIKeyBGHLSRKEAOCSKG-JTQLQIEISA-N
XLogP1.82
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.33
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(difluoromethyl)pyrrolidin-1-yl]-(3-methylsulfonylphenyl)methanone?
The IUPAC name of [(3S)-3-(difluoromethyl)pyrrolidin-1-yl]-(3-methylsulfonylphenyl)methanone (CID 138466661) is [(3S)-3-(difluoromethyl)pyrrolidin-1-yl]-(3-methylsulfonylphenyl)methanone.
What is the SMILES notation for [(3S)-3-(difluoromethyl)pyrrolidin-1-yl]-(3-methylsulfonylphenyl)methanone?
The canonical SMILES for [(3S)-3-(difluoromethyl)pyrrolidin-1-yl]-(3-methylsulfonylphenyl)methanone is CS(=O)(=O)c1cccc(C(=O)N2CC[C@H](C(F)F)C2)c1.
What is the InChIKey of [(3S)-3-(difluoromethyl)pyrrolidin-1-yl]-(3-methylsulfonylphenyl)methanone?
The InChIKey is BGHLSRKEAOCSKG-JTQLQIEISA-N. The full InChI is InChI=1S/C13H15F2NO3S/c1-20(18,19)11-4-2-3-9(7-11)13(17)16-6-5-10(8-16)12(14)15/h2-4,7,10,12H,5-6,8H2,1H3/t10-/m0/s1.
What are the key properties of [(3S)-3-(difluoromethyl)pyrrolidin-1-yl]-(3-methylsulfonylphenyl)methanone?
[(3S)-3-(difluoromethyl)pyrrolidin-1-yl]-(3-methylsulfonylphenyl)methanone has a molecular weight of 303.33 g/mol, XLogP of 1.82, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(difluoromethyl)pyrrolidin-1-yl]-(3-methylsulfonylphenyl)methanone is sourced from PubChem (CID 138466661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).