2-(4,4-difluoroazepan-1-yl)-7-methoxy-N-(3-sulfamoylphenyl)quinoline-3-carboxamide

C23H24F2N4O4S — CID 169264344

IUPAC2-(4,4-difluoroazepan-1-yl)-7-methoxy-N-(3-sulfamoylphenyl)quinoline-3-carboxamide
SMILESCOc1ccc2cc(C(=O)Nc3cccc(S(N)(=O)=O)c3)c(N3CCCC(F)(F)CC3)nc2c1
InChIInChI=1S/C23H24F2N4O4S/c1-33-17-7-6-15-12-19(22(30)27-16-4-2-5-18(13-16)34(26,31)32)21(28-20(15)14-17)29-10-3-8-23(24,25)9-11-29/h2,4-7,12-14H,3,8-11H2,1H3,(H,27,30)(H2,26,31,32)
InChIKeyFYNSTXMOIOUDGF-UHFFFAOYSA-N
MW490.53 g/mol
LogP3.77
Rot. Bonds5

About 2-(4,4-difluoroazepan-1-yl)-7-methoxy-N-(3-sulfamoylphenyl)quinoline-3-carboxamide

2-(4,4-difluoroazepan-1-yl)-7-methoxy-N-(3-sulfamoylphenyl)quinoline-3-carboxamide (PubChem CID 169264344) has the molecular formula C23H24F2N4O4S and a molecular weight of 490.53 g/mol. Its IUPAC name is 2-(4,4-difluoroazepan-1-yl)-7-methoxy-N-(3-sulfamoylphenyl)quinoline-3-carboxamide.

Molecular Properties

Compound Name2-(4,4-difluoroazepan-1-yl)-7-methoxy-N-(3-sulfamoylphenyl)quinoline-3-carboxamide
PubChem CID169264344
Molecular FormulaC23H24F2N4O4S
Molecular Weight490.53 g/mol
Exact Mass490.15
IUPAC Name2-(4,4-difluoroazepan-1-yl)-7-methoxy-N-(3-sulfamoylphenyl)quinoline-3-carboxamide
SMILESCOc1ccc2cc(C(=O)Nc3cccc(S(N)(=O)=O)c3)c(N3CCCC(F)(F)CC3)nc2c1
InChIInChI=1S/C23H24F2N4O4S/c1-33-17-7-6-15-12-19(22(30)27-16-4-2-5-18(13-16)34(26,31)32)21(28-20(15)14-17)29-10-3-8-23(24,25)9-11-29/h2,4-7,12-14H,3,8-11H2,1H3,(H,27,30)(H2,26,31,32)
InChIKeyFYNSTXMOIOUDGF-UHFFFAOYSA-N
XLogP3.77
TPSA114.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.53
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

6-(4,4-difluoroazepan-1-yl)-1-methyl-N-(3-sulfamoylphenyl)pyrrolo[2,3-b]pyridine-5-carboxamide
CID 169263975
2-(4,4-difluoroazepan-1-yl)-N-(3-methylsulfonylphenyl)quinoline-3-carboxamide
CID 169263976
2-(4,4-difluoroazepan-1-yl)-N-(3-sulfamoylphenyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide
CID 169264491
2-(4,4-difluoroazepan-1-yl)-N-(3-methylsulfanylphenyl)quinoline-3-carboxamide
CID 169264444
2-[(3R)-3-amino-4,4-difluoropiperidin-1-yl]-N-(3-sulfamoylphenyl)quinoline-3-carboxamide
CID 169264592
methyl 3-[[2-(4,4-difluoroazepan-1-yl)-1,8-naphthyridine-3-carbonyl]amino]benzoate
CID 169264234
2-(4,4-difluoroazepan-1-yl)-6-fluoro-N-(2-sulfamoyl-4-pyridinyl)quinoline-3-carboxamide
CID 169264512
tert-butyl N-[1-[3-[[2-(4,4-difluoroazepan-1-yl)quinoline-3-carbonyl]amino]phenyl]ethyl]carbamate
CID 169264205
3-[[2-(4,4-difluoroazepan-1-yl)-1,8-naphthyridine-3-carbonyl]amino]benzoic acid
CID 169264282
2-(4,4-difluoroazepan-1-yl)-6,7-dimethyl-N-[2-(methylsulfonimidoyl)-4-pyridinyl]quinoline-3-carboxamide
CID 177101555
6-but-3-enyl-2-(4,4-difluoroazepan-1-yl)-N-[3-(methylsulfonimidoyl)phenyl]pyridine-3-carboxamide
CID 169124179
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)-7-methoxy-N-(3-sulfamoylphenyl)quinoline-3-carboxamide?
The IUPAC name of 2-(4,4-difluoroazepan-1-yl)-7-methoxy-N-(3-sulfamoylphenyl)quinoline-3-carboxamide (CID 169264344) is 2-(4,4-difluoroazepan-1-yl)-7-methoxy-N-(3-sulfamoylphenyl)quinoline-3-carboxamide.
What is the SMILES notation for 2-(4,4-difluoroazepan-1-yl)-7-methoxy-N-(3-sulfamoylphenyl)quinoline-3-carboxamide?
The canonical SMILES for 2-(4,4-difluoroazepan-1-yl)-7-methoxy-N-(3-sulfamoylphenyl)quinoline-3-carboxamide is COc1ccc2cc(C(=O)Nc3cccc(S(N)(=O)=O)c3)c(N3CCCC(F)(F)CC3)nc2c1.
What is the InChIKey of 2-(4,4-difluoroazepan-1-yl)-7-methoxy-N-(3-sulfamoylphenyl)quinoline-3-carboxamide?
The InChIKey is FYNSTXMOIOUDGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F2N4O4S/c1-33-17-7-6-15-12-19(22(30)27-16-4-2-5-18(13-16)34(26,31)32)21(28-20(15)14-17)29-10-3-8-23(24,25)9-11-29/h2,4-7,12-14H,3,8-11H2,1H3,(H,27,30)(H2,26,31,32).
What are the key properties of 2-(4,4-difluoroazepan-1-yl)-7-methoxy-N-(3-sulfamoylphenyl)quinoline-3-carboxamide?
2-(4,4-difluoroazepan-1-yl)-7-methoxy-N-(3-sulfamoylphenyl)quinoline-3-carboxamide has a molecular weight of 490.53 g/mol, XLogP of 3.77, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-difluoroazepan-1-yl)-7-methoxy-N-(3-sulfamoylphenyl)quinoline-3-carboxamide is sourced from PubChem (CID 169264344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).