1-(4-bromo-5-fluoro-2-methoxyphenyl)-N-(4,6-dimethyl-2-pyridinyl)-2-oxoquinoline-6-sulfonamide

C23H19BrFN3O4S — CID 118864927

IUPAC1-(4-bromo-5-fluoro-2-methoxyphenyl)-N-(4,6-dimethyl-2-pyridinyl)-2-oxoquinoline-6-sulfonamide
SMILESCOc1cc(Br)c(F)cc1-n1c(=O)ccc2cc(S(=O)(=O)Nc3cc(C)cc(C)n3)ccc21
InChIInChI=1S/C23H19BrFN3O4S/c1-13-8-14(2)26-22(9-13)27-33(30,31)16-5-6-19-15(10-16)4-7-23(29)28(19)20-12-18(25)17(24)11-21(20)32-3/h4-12H,1-3H3,(H,26,27)
InChIKeyBQHICUHNSTWETJ-UHFFFAOYSA-N
MW532.39 g/mol
LogP4.71
Rot. Bonds5

About 1-(4-bromo-5-fluoro-2-methoxyphenyl)-N-(4,6-dimethyl-2-pyridinyl)-2-oxoquinoline-6-sulfonamide

1-(4-bromo-5-fluoro-2-methoxyphenyl)-N-(4,6-dimethyl-2-pyridinyl)-2-oxoquinoline-6-sulfonamide (PubChem CID 118864927) has the molecular formula C23H19BrFN3O4S and a molecular weight of 532.39 g/mol. Its IUPAC name is 1-(4-bromo-5-fluoro-2-methoxyphenyl)-N-(4,6-dimethyl-2-pyridinyl)-2-oxoquinoline-6-sulfonamide.

Molecular Properties

Compound Name1-(4-bromo-5-fluoro-2-methoxyphenyl)-N-(4,6-dimethyl-2-pyridinyl)-2-oxoquinoline-6-sulfonamide
PubChem CID118864927
Molecular FormulaC23H19BrFN3O4S
Molecular Weight532.39 g/mol
Exact Mass531.03
IUPAC Name1-(4-bromo-5-fluoro-2-methoxyphenyl)-N-(4,6-dimethyl-2-pyridinyl)-2-oxoquinoline-6-sulfonamide
SMILESCOc1cc(Br)c(F)cc1-n1c(=O)ccc2cc(S(=O)(=O)Nc3cc(C)cc(C)n3)ccc21
InChIInChI=1S/C23H19BrFN3O4S/c1-13-8-14(2)26-22(9-13)27-33(30,31)16-5-6-19-15(10-16)4-7-23(29)28(19)20-12-18(25)17(24)11-21(20)32-3/h4-12H,1-3H3,(H,26,27)
InChIKeyBQHICUHNSTWETJ-UHFFFAOYSA-N
XLogP4.71
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.39
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-bromo-N-(4,6-dimethyl-2-pyridinyl)-4-methoxybenzenesulfonamide
CID 115749665
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
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-[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-(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
1-[5-fluoro-2-methoxy-4-[2-(trifluoromethyl)-4-pyridinyl]phenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide
CID 118864931
1-[4-(4-chloro-3-methylphenyl)-2-methoxyphenyl]-N-(5-fluoro-2-pyridinyl)-2-oxoquinoline-6-sulfonamide
CID 86344331
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-(4-cyclobutyl-5-fluoro-2-methoxyphenyl)-N-(1,3-oxazol-2-yl)-2-oxoquinoline-6-sulfonamide
CID 162497958
1-[5-chloro-2-methoxy-4-[1-(trifluoromethyl)cyclopropyl]phenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide
CID 162497804
1-[4-bromo-2-(1-cyanoethoxy)-5-fluorophenyl]-N-[(4-methoxyphenyl)methyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide;1-[4-bromo-2-(1-cyanoethoxy)-5-fluorophenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide;trifluoromethanesulfonic acid
CID 160828642
1-[5-(cyanomethyl)-2-methoxyphenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide
CID 86343954

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-5-fluoro-2-methoxyphenyl)-N-(4,6-dimethyl-2-pyridinyl)-2-oxoquinoline-6-sulfonamide?
The IUPAC name of 1-(4-bromo-5-fluoro-2-methoxyphenyl)-N-(4,6-dimethyl-2-pyridinyl)-2-oxoquinoline-6-sulfonamide (CID 118864927) is 1-(4-bromo-5-fluoro-2-methoxyphenyl)-N-(4,6-dimethyl-2-pyridinyl)-2-oxoquinoline-6-sulfonamide.
What is the SMILES notation for 1-(4-bromo-5-fluoro-2-methoxyphenyl)-N-(4,6-dimethyl-2-pyridinyl)-2-oxoquinoline-6-sulfonamide?
The canonical SMILES for 1-(4-bromo-5-fluoro-2-methoxyphenyl)-N-(4,6-dimethyl-2-pyridinyl)-2-oxoquinoline-6-sulfonamide is COc1cc(Br)c(F)cc1-n1c(=O)ccc2cc(S(=O)(=O)Nc3cc(C)cc(C)n3)ccc21.
What is the InChIKey of 1-(4-bromo-5-fluoro-2-methoxyphenyl)-N-(4,6-dimethyl-2-pyridinyl)-2-oxoquinoline-6-sulfonamide?
The InChIKey is BQHICUHNSTWETJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19BrFN3O4S/c1-13-8-14(2)26-22(9-13)27-33(30,31)16-5-6-19-15(10-16)4-7-23(29)28(19)20-12-18(25)17(24)11-21(20)32-3/h4-12H,1-3H3,(H,26,27).
What are the key properties of 1-(4-bromo-5-fluoro-2-methoxyphenyl)-N-(4,6-dimethyl-2-pyridinyl)-2-oxoquinoline-6-sulfonamide?
1-(4-bromo-5-fluoro-2-methoxyphenyl)-N-(4,6-dimethyl-2-pyridinyl)-2-oxoquinoline-6-sulfonamide has a molecular weight of 532.39 g/mol, XLogP of 4.71, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-5-fluoro-2-methoxyphenyl)-N-(4,6-dimethyl-2-pyridinyl)-2-oxoquinoline-6-sulfonamide is sourced from PubChem (CID 118864927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).