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

C22H23F2N3O3S — CID 74387260

IUPACN-[1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-2-propan-2-ylquinoline-6-carboxamide
SMILESCC(C)c1ccc2cc(C(=O)NC(C)c3cc(F)c(NS(C)(=O)=O)c(F)c3)ccc2n1
InChIInChI=1S/C22H23F2N3O3S/c1-12(2)19-7-5-14-9-15(6-8-20(14)26-19)22(28)25-13(3)16-10-17(23)21(18(24)11-16)27-31(4,29)30/h5-13,27H,1-4H3,(H,25,28)
InChIKeyCALGWYXOBKQYLR-UHFFFAOYSA-N
MW447.51 g/mol
LogP4.50
Rot. Bonds6

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

N-[1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-2-propan-2-ylquinoline-6-carboxamide (PubChem CID 74387260) has the molecular formula C22H23F2N3O3S and a molecular weight of 447.51 g/mol. Its IUPAC name is N-[1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-2-propan-2-ylquinoline-6-carboxamide.

Molecular Properties

Compound NameN-[1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-2-propan-2-ylquinoline-6-carboxamide
PubChem CID74387260
Molecular FormulaC22H23F2N3O3S
Molecular Weight447.51 g/mol
Exact Mass447.14
IUPAC NameN-[1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-2-propan-2-ylquinoline-6-carboxamide
SMILESCC(C)c1ccc2cc(C(=O)NC(C)c3cc(F)c(NS(C)(=O)=O)c(F)c3)ccc2n1
InChIInChI=1S/C22H23F2N3O3S/c1-12(2)19-7-5-14-9-15(6-8-20(14)26-19)22(28)25-13(3)16-10-17(23)21(18(24)11-16)27-31(4,29)30/h5-13,27H,1-4H3,(H,25,28)
InChIKeyCALGWYXOBKQYLR-UHFFFAOYSA-N
XLogP4.50
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-cyclopropyl-N-[1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]quinoline-6-carboxamide
CID 74387381
N-[(1R)-1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-2-(1-methylcyclopropyl)quinoline-6-carboxamide
CID 66978035
N-[(1R)-1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]-2-(trifluoromethyl)quinoline-6-carboxamide
CID 25008134
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
3-(methanesulfonamido)-4-methyl-N-[(1R)-1-(4-propan-2-ylphenyl)ethyl]benzamide
CID 36614257
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
N-[1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-2-(3-methylsulfanylphenyl)-1,3-oxazole-4-carboxamide
CID 67239219
N-[1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-2-naphthalen-1-yl-1,3-oxazole-4-carboxamide
CID 67237818
2-[(6-chloro-2-pyridinyl)oxy]-N-[1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-1,3-oxazole-4-carboxamide
CID 87273457
N-[1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-2-(3-methoxyphenyl)-1,3-oxazole-4-carboxamide
CID 67111279

Frequently Asked Questions

What is the IUPAC name of N-[1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-2-propan-2-ylquinoline-6-carboxamide?
The IUPAC name of N-[1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-2-propan-2-ylquinoline-6-carboxamide (CID 74387260) is N-[1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-2-propan-2-ylquinoline-6-carboxamide.
What is the SMILES notation for N-[1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-2-propan-2-ylquinoline-6-carboxamide?
The canonical SMILES for N-[1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-2-propan-2-ylquinoline-6-carboxamide is CC(C)c1ccc2cc(C(=O)NC(C)c3cc(F)c(NS(C)(=O)=O)c(F)c3)ccc2n1.
What is the InChIKey of N-[1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-2-propan-2-ylquinoline-6-carboxamide?
The InChIKey is CALGWYXOBKQYLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2N3O3S/c1-12(2)19-7-5-14-9-15(6-8-20(14)26-19)22(28)25-13(3)16-10-17(23)21(18(24)11-16)27-31(4,29)30/h5-13,27H,1-4H3,(H,25,28).
What are the key properties of N-[1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-2-propan-2-ylquinoline-6-carboxamide?
N-[1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-2-propan-2-ylquinoline-6-carboxamide has a molecular weight of 447.51 g/mol, XLogP of 4.50, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-2-propan-2-ylquinoline-6-carboxamide is sourced from PubChem (CID 74387260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).