4-(1,1-difluoroethyl)-6-[(4-methylsulfonylphenyl)methyl]-1H-quinolin-2-one

C19H17F2NO3S — CID 142967286

IUPAC4-(1,1-difluoroethyl)-6-[(4-methylsulfonylphenyl)methyl]-1H-quinolin-2-one
SMILESCC(F)(F)c1cc(=O)[nH]c2ccc(Cc3ccc(S(C)(=O)=O)cc3)cc12
InChIInChI=1S/C19H17F2NO3S/c1-19(20,21)16-11-18(23)22-17-8-5-13(10-15(16)17)9-12-3-6-14(7-4-12)26(2,24)25/h3-8,10-11H,9H2,1-2H3,(H,22,23)
InChIKeyDJBSBGJIUIADNN-UHFFFAOYSA-N
MW377.41 g/mol
LogP3.63
Rot. Bonds4

About 4-(1,1-difluoroethyl)-6-[(4-methylsulfonylphenyl)methyl]-1H-quinolin-2-one

4-(1,1-difluoroethyl)-6-[(4-methylsulfonylphenyl)methyl]-1H-quinolin-2-one (PubChem CID 142967286) has the molecular formula C19H17F2NO3S and a molecular weight of 377.41 g/mol. Its IUPAC name is 4-(1,1-difluoroethyl)-6-[(4-methylsulfonylphenyl)methyl]-1H-quinolin-2-one.

Molecular Properties

Compound Name4-(1,1-difluoroethyl)-6-[(4-methylsulfonylphenyl)methyl]-1H-quinolin-2-one
PubChem CID142967286
Molecular FormulaC19H17F2NO3S
Molecular Weight377.41 g/mol
Exact Mass377.09
IUPAC Name4-(1,1-difluoroethyl)-6-[(4-methylsulfonylphenyl)methyl]-1H-quinolin-2-one
SMILESCC(F)(F)c1cc(=O)[nH]c2ccc(Cc3ccc(S(C)(=O)=O)cc3)cc12
InChIInChI=1S/C19H17F2NO3S/c1-19(20,21)16-11-18(23)22-17-8-5-13(10-15(16)17)9-12-3-6-14(7-4-12)26(2,24)25/h3-8,10-11H,9H2,1-2H3,(H,22,23)
InChIKeyDJBSBGJIUIADNN-UHFFFAOYSA-N
XLogP3.63
TPSA67.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.41
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(1,1-difluoroethyl)-6-[(4-methylsulfonylphenyl)methyl]-1H-quinolin-2-one?
The IUPAC name of 4-(1,1-difluoroethyl)-6-[(4-methylsulfonylphenyl)methyl]-1H-quinolin-2-one (CID 142967286) is 4-(1,1-difluoroethyl)-6-[(4-methylsulfonylphenyl)methyl]-1H-quinolin-2-one.
What is the SMILES notation for 4-(1,1-difluoroethyl)-6-[(4-methylsulfonylphenyl)methyl]-1H-quinolin-2-one?
The canonical SMILES for 4-(1,1-difluoroethyl)-6-[(4-methylsulfonylphenyl)methyl]-1H-quinolin-2-one is CC(F)(F)c1cc(=O)[nH]c2ccc(Cc3ccc(S(C)(=O)=O)cc3)cc12.
What is the InChIKey of 4-(1,1-difluoroethyl)-6-[(4-methylsulfonylphenyl)methyl]-1H-quinolin-2-one?
The InChIKey is DJBSBGJIUIADNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F2NO3S/c1-19(20,21)16-11-18(23)22-17-8-5-13(10-15(16)17)9-12-3-6-14(7-4-12)26(2,24)25/h3-8,10-11H,9H2,1-2H3,(H,22,23).
What are the key properties of 4-(1,1-difluoroethyl)-6-[(4-methylsulfonylphenyl)methyl]-1H-quinolin-2-one?
4-(1,1-difluoroethyl)-6-[(4-methylsulfonylphenyl)methyl]-1H-quinolin-2-one has a molecular weight of 377.41 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1-difluoroethyl)-6-[(4-methylsulfonylphenyl)methyl]-1H-quinolin-2-one is sourced from PubChem (CID 142967286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).