2-(4,4-difluoroazepan-1-yl)-N-(3-methylsulfonylphenyl)quinoline-3-carboxamide

C23H23F2N3O3S — CID 169263976

IUPAC2-(4,4-difluoroazepan-1-yl)-N-(3-methylsulfonylphenyl)quinoline-3-carboxamide
SMILESCS(=O)(=O)c1cccc(NC(=O)c2cc3ccccc3nc2N2CCCC(F)(F)CC2)c1
InChIInChI=1S/C23H23F2N3O3S/c1-32(30,31)18-8-4-7-17(15-18)26-22(29)19-14-16-6-2-3-9-20(16)27-21(19)28-12-5-10-23(24,25)11-13-28/h2-4,6-9,14-15H,5,10-13H2,1H3,(H,26,29)
InChIKeyVKDZCGBPBMSTRQ-UHFFFAOYSA-N
MW459.52 g/mol
LogP4.52
Rot. Bonds4

About 2-(4,4-difluoroazepan-1-yl)-N-(3-methylsulfonylphenyl)quinoline-3-carboxamide

2-(4,4-difluoroazepan-1-yl)-N-(3-methylsulfonylphenyl)quinoline-3-carboxamide (PubChem CID 169263976) has the molecular formula C23H23F2N3O3S and a molecular weight of 459.52 g/mol. Its IUPAC name is 2-(4,4-difluoroazepan-1-yl)-N-(3-methylsulfonylphenyl)quinoline-3-carboxamide.

Molecular Properties

Compound Name2-(4,4-difluoroazepan-1-yl)-N-(3-methylsulfonylphenyl)quinoline-3-carboxamide
PubChem CID169263976
Molecular FormulaC23H23F2N3O3S
Molecular Weight459.52 g/mol
Exact Mass459.14
IUPAC Name2-(4,4-difluoroazepan-1-yl)-N-(3-methylsulfonylphenyl)quinoline-3-carboxamide
SMILESCS(=O)(=O)c1cccc(NC(=O)c2cc3ccccc3nc2N2CCCC(F)(F)CC2)c1
InChIInChI=1S/C23H23F2N3O3S/c1-32(30,31)18-8-4-7-17(15-18)26-22(29)19-14-16-6-2-3-9-20(16)27-21(19)28-12-5-10-23(24,25)11-13-28/h2-4,6-9,14-15H,5,10-13H2,1H3,(H,26,29)
InChIKeyVKDZCGBPBMSTRQ-UHFFFAOYSA-N
XLogP4.52
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.52
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4,4-difluoroazepan-1-yl)-N-(3-methylsulfanylphenyl)quinoline-3-carboxamide
CID 169264444
2-(4,4-difluoroazepan-1-yl)-7-methoxy-N-(3-sulfamoylphenyl)quinoline-3-carboxamide
CID 169264344
tert-butyl N-[1-[3-[[2-(4,4-difluoroazepan-1-yl)quinoline-3-carbonyl]amino]phenyl]ethyl]carbamate
CID 169264205
6-(4,4-difluoroazepan-1-yl)-1-methyl-N-(3-sulfamoylphenyl)pyrrolo[2,3-b]pyridine-5-carboxamide
CID 169263975
2-[(3R)-3-amino-4,4-difluoropiperidin-1-yl]-N-(3-sulfamoylphenyl)quinoline-3-carboxamide
CID 169264592
2-(4,4-difluoroazepan-1-yl)-N-(3-sulfamoylphenyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide
CID 169264491
3-[[2-(4,4-difluoroazepan-1-yl)-1,8-naphthyridine-3-carbonyl]amino]benzoic acid
CID 169264282
6-but-3-enyl-2-(4,4-difluoroazepan-1-yl)-N-[3-(methylsulfonimidoyl)phenyl]pyridine-3-carboxamide
CID 169124179
methyl 3-[[2-(4,4-difluoroazepan-1-yl)-1,8-naphthyridine-3-carbonyl]amino]benzoate
CID 169264234
2-(4,4-difluoroazepan-1-yl)-6,7-dimethyl-N-[2-(methylsulfonimidoyl)-4-pyridinyl]quinoline-3-carboxamide
CID 177101555
tert-butyl N-[[3-[[3-(4,4-difluoroazepan-1-yl)-6-(trifluoromethyl)pyridazine-4-carbonyl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate
CID 169124053
tert-butyl N-[[3-[[3-(4,4-difluoroazepan-1-yl)-6-(trifluoromethyl)pyridazine-4-carbonyl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate
CID 169124923

Frequently Asked Questions

What is the IUPAC name of 2-(4,4-difluoroazepan-1-yl)-N-(3-methylsulfonylphenyl)quinoline-3-carboxamide?
The IUPAC name of 2-(4,4-difluoroazepan-1-yl)-N-(3-methylsulfonylphenyl)quinoline-3-carboxamide (CID 169263976) is 2-(4,4-difluoroazepan-1-yl)-N-(3-methylsulfonylphenyl)quinoline-3-carboxamide.
What is the SMILES notation for 2-(4,4-difluoroazepan-1-yl)-N-(3-methylsulfonylphenyl)quinoline-3-carboxamide?
The canonical SMILES for 2-(4,4-difluoroazepan-1-yl)-N-(3-methylsulfonylphenyl)quinoline-3-carboxamide is CS(=O)(=O)c1cccc(NC(=O)c2cc3ccccc3nc2N2CCCC(F)(F)CC2)c1.
What is the InChIKey of 2-(4,4-difluoroazepan-1-yl)-N-(3-methylsulfonylphenyl)quinoline-3-carboxamide?
The InChIKey is VKDZCGBPBMSTRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2N3O3S/c1-32(30,31)18-8-4-7-17(15-18)26-22(29)19-14-16-6-2-3-9-20(16)27-21(19)28-12-5-10-23(24,25)11-13-28/h2-4,6-9,14-15H,5,10-13H2,1H3,(H,26,29).
What are the key properties of 2-(4,4-difluoroazepan-1-yl)-N-(3-methylsulfonylphenyl)quinoline-3-carboxamide?
2-(4,4-difluoroazepan-1-yl)-N-(3-methylsulfonylphenyl)quinoline-3-carboxamide has a molecular weight of 459.52 g/mol, XLogP of 4.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-difluoroazepan-1-yl)-N-(3-methylsulfonylphenyl)quinoline-3-carboxamide is sourced from PubChem (CID 169263976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).