1-[5-fluoro-2-methoxy-4-(1,1,3,3,3-pentafluoropropyl)phenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide

C22H15F6N3O5S — CID 129251464

IUPAC1-[5-fluoro-2-methoxy-4-(1,1,3,3,3-pentafluoropropyl)phenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide
SMILESCOc1cc(C(F)(F)CC(F)(F)F)c(F)cc1-n1c(=O)ccc2cc(S(=O)(=O)Nc3ccon3)ccc21
InChIInChI=1S/C22H15F6N3O5S/c1-35-18-9-14(21(24,25)11-22(26,27)28)15(23)10-17(18)31-16-4-3-13(8-12(16)2-5-20(31)32)37(33,34)30-19-6-7-36-29-19/h2-10H,11H2,1H3,(H,29,30)
InChIKeyBRRICJKOMBRMCM-UHFFFAOYSA-N
MW547.43 g/mol
LogP4.97
Rot. Bonds7

About 1-[5-fluoro-2-methoxy-4-(1,1,3,3,3-pentafluoropropyl)phenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide

1-[5-fluoro-2-methoxy-4-(1,1,3,3,3-pentafluoropropyl)phenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide (PubChem CID 129251464) has the molecular formula C22H15F6N3O5S and a molecular weight of 547.43 g/mol. Its IUPAC name is 1-[5-fluoro-2-methoxy-4-(1,1,3,3,3-pentafluoropropyl)phenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide.

Molecular Properties

Compound Name1-[5-fluoro-2-methoxy-4-(1,1,3,3,3-pentafluoropropyl)phenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide
PubChem CID129251464
Molecular FormulaC22H15F6N3O5S
Molecular Weight547.43 g/mol
Exact Mass547.06
IUPAC Name1-[5-fluoro-2-methoxy-4-(1,1,3,3,3-pentafluoropropyl)phenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide
SMILESCOc1cc(C(F)(F)CC(F)(F)F)c(F)cc1-n1c(=O)ccc2cc(S(=O)(=O)Nc3ccon3)ccc21
InChIInChI=1S/C22H15F6N3O5S/c1-35-18-9-14(21(24,25)11-22(26,27)28)15(23)10-17(18)31-16-4-3-13(8-12(16)2-5-20(31)32)37(33,34)30-19-6-7-36-29-19/h2-10H,11H2,1H3,(H,29,30)
InChIKeyBRRICJKOMBRMCM-UHFFFAOYSA-N
XLogP4.97
TPSA103.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.43
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[5-fluoro-2-methoxy-4-(2,2,3,3,3-pentafluoropropyl)phenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide;phosphane
CID 157198313
1-[5-fluoro-2-methoxy-4-[2-(trifluoromethyl)-4-pyridinyl]phenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide
CID 118864931
1-[5-chloro-2-methoxy-4-[1-(trifluoromethyl)cyclopropyl]phenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide
CID 162497804
1-[4-(3-chloro-5-fluorophenyl)-5-fluoro-2-methoxyphenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide;1-[4-(3,5-dichlorophenyl)-5-fluoro-2-methoxyphenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide;methane;phosphane
CID 159791613
1-[5-chloro-2-methoxy-4-[(1S,2S)-2-(trifluoromethyl)cyclopropyl]phenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide
CID 162497840
1-[5-(cyanomethyl)-2-methoxyphenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide
CID 86343954
1-[5-chloro-4-[3-fluoro-3-(trifluoromethyl)cyclobutyl]-2-methoxyphenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide
CID 162497881
1-(4-bromo-5-fluoro-2-methoxyphenyl)-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide;(5-chloro-3-pyridinyl)boronic acid;bis(1-[4-(5-chloro-3-pyridinyl)-5-fluoro-2-methoxyphenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide);phosphane
CID 159500030
1-(4-bromo-5-fluoro-2-methoxyphenyl)-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide;bis(1-[5-fluoro-2-methoxy-4-[(1S,2S)-2-(trifluoromethyl)cyclopropyl]phenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide);1-[5-fluoro-2-methoxy-4-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]phenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide;6-methyl-2-[(1S,2S)-2-methylcyclopropyl]-1,3,6,2-dioxazaborocane-4,8-dione
CID 163704618
7-fluoro-1-[5-fluoro-2-methoxy-4-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]phenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide
CID 162497812
1-(4-bromo-5-fluoro-2-methoxyphenyl)-N-(4,6-dimethyl-2-pyridinyl)-2-oxoquinoline-6-sulfonamide
CID 118864927
1-[5-fluoro-2-methoxy-4-(2,2,2-trifluoroethyl)phenyl]-N-[(4-methoxyphenyl)methyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide
CID 129276842

Frequently Asked Questions

What is the IUPAC name of 1-[5-fluoro-2-methoxy-4-(1,1,3,3,3-pentafluoropropyl)phenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide?
The IUPAC name of 1-[5-fluoro-2-methoxy-4-(1,1,3,3,3-pentafluoropropyl)phenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide (CID 129251464) is 1-[5-fluoro-2-methoxy-4-(1,1,3,3,3-pentafluoropropyl)phenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide.
What is the SMILES notation for 1-[5-fluoro-2-methoxy-4-(1,1,3,3,3-pentafluoropropyl)phenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide?
The canonical SMILES for 1-[5-fluoro-2-methoxy-4-(1,1,3,3,3-pentafluoropropyl)phenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide is COc1cc(C(F)(F)CC(F)(F)F)c(F)cc1-n1c(=O)ccc2cc(S(=O)(=O)Nc3ccon3)ccc21.
What is the InChIKey of 1-[5-fluoro-2-methoxy-4-(1,1,3,3,3-pentafluoropropyl)phenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide?
The InChIKey is BRRICJKOMBRMCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F6N3O5S/c1-35-18-9-14(21(24,25)11-22(26,27)28)15(23)10-17(18)31-16-4-3-13(8-12(16)2-5-20(31)32)37(33,34)30-19-6-7-36-29-19/h2-10H,11H2,1H3,(H,29,30).
What are the key properties of 1-[5-fluoro-2-methoxy-4-(1,1,3,3,3-pentafluoropropyl)phenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide?
1-[5-fluoro-2-methoxy-4-(1,1,3,3,3-pentafluoropropyl)phenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide has a molecular weight of 547.43 g/mol, XLogP of 4.97, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-fluoro-2-methoxy-4-(1,1,3,3,3-pentafluoropropyl)phenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide is sourced from PubChem (CID 129251464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).