2-cyclopropyl-N-[1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]quinoline-6-carboxamide

C22H21F2N3O3S — CID 74387381

IUPAC2-cyclopropyl-N-[1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]quinoline-6-carboxamide
SMILESCC(NC(=O)c1ccc2nc(C3CC3)ccc2c1)c1cc(F)c(NS(C)(=O)=O)c(F)c1
InChIInChI=1S/C22H21F2N3O3S/c1-12(16-10-17(23)21(18(24)11-16)27-31(2,29)30)25-22(28)15-6-8-20-14(9-15)5-7-19(26-20)13-3-4-13/h5-13,27H,3-4H2,1-2H3,(H,25,28)
InChIKeyLXWVVKBGLAXPEI-UHFFFAOYSA-N
MW445.49 g/mol
LogP4.25
Rot. Bonds6

About 2-cyclopropyl-N-[1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]quinoline-6-carboxamide

2-cyclopropyl-N-[1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]quinoline-6-carboxamide (PubChem CID 74387381) has the molecular formula C22H21F2N3O3S and a molecular weight of 445.49 g/mol. Its IUPAC name is 2-cyclopropyl-N-[1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]quinoline-6-carboxamide.

Molecular Properties

Compound Name2-cyclopropyl-N-[1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]quinoline-6-carboxamide
PubChem CID74387381
Molecular FormulaC22H21F2N3O3S
Molecular Weight445.49 g/mol
Exact Mass445.13
IUPAC Name2-cyclopropyl-N-[1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]quinoline-6-carboxamide
SMILESCC(NC(=O)c1ccc2nc(C3CC3)ccc2c1)c1cc(F)c(NS(C)(=O)=O)c(F)c1
InChIInChI=1S/C22H21F2N3O3S/c1-12(16-10-17(23)21(18(24)11-16)27-31(2,29)30)25-22(28)15-6-8-20-14(9-15)5-7-19(26-20)13-3-4-13/h5-13,27H,3-4H2,1-2H3,(H,25,28)
InChIKeyLXWVVKBGLAXPEI-UHFFFAOYSA-N
XLogP4.25
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.49
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-2-propan-2-ylquinoline-6-carboxamide
CID 74387260
N-[(1R)-1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-2-(1-methylcyclopropyl)quinoline-6-carboxamide
CID 66978035
6-cyclopropyl-N-[(1R)-1-[4-(methanesulfonamido)-3-methylphenyl]ethyl]naphthalene-2-carboxamide
CID 25010416
2-(3-bromo-5-cyclopropylphenyl)-N-[1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-1,3-oxazole-4-carboxamide
CID 67238408
N-[(1R)-1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]-2-(trifluoromethyl)quinoline-6-carboxamide
CID 25008134
6-cyclopropyl-N-[(1R)-1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]naphthalene-2-carboxamide
CID 25008478
4-fluoro-3-(methanesulfonamido)-N-[(1R)-1-phenylethyl]benzamide
CID 95153058
N-[1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]-2-morpholin-4-ylquinoline-6-carboxamide
CID 66977995
N-[1-(4-fluorophenyl)ethyl]-4-(methanesulfonamido)-3-methylbenzamide
CID 53281833
6-bromo-N-[1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-2H-chromene-3-carboxamide
CID 75181389
2-[3,5-difluoro-4-(methanesulfonamido)phenyl]propanamide
CID 140559120
N-[1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-2-(3-methylsulfanylphenyl)-1,3-oxazole-4-carboxamide
CID 67239219

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-N-[1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]quinoline-6-carboxamide?
The IUPAC name of 2-cyclopropyl-N-[1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]quinoline-6-carboxamide (CID 74387381) is 2-cyclopropyl-N-[1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]quinoline-6-carboxamide.
What is the SMILES notation for 2-cyclopropyl-N-[1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]quinoline-6-carboxamide?
The canonical SMILES for 2-cyclopropyl-N-[1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]quinoline-6-carboxamide is CC(NC(=O)c1ccc2nc(C3CC3)ccc2c1)c1cc(F)c(NS(C)(=O)=O)c(F)c1.
What is the InChIKey of 2-cyclopropyl-N-[1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]quinoline-6-carboxamide?
The InChIKey is LXWVVKBGLAXPEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N3O3S/c1-12(16-10-17(23)21(18(24)11-16)27-31(2,29)30)25-22(28)15-6-8-20-14(9-15)5-7-19(26-20)13-3-4-13/h5-13,27H,3-4H2,1-2H3,(H,25,28).
What are the key properties of 2-cyclopropyl-N-[1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]quinoline-6-carboxamide?
2-cyclopropyl-N-[1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]quinoline-6-carboxamide has a molecular weight of 445.49 g/mol, XLogP of 4.25, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-N-[1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]quinoline-6-carboxamide is sourced from PubChem (CID 74387381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).