N-[2-(4-bromo-2-fluoroanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-1-[(2S)-2,3-dihydroxypropyl]cyclopropane-1-sulfonamide

C19H23BrFN3O5S — CID 46916398

IUPACN-[2-(4-bromo-2-fluoroanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-1-[(2S)-2,3-dihydroxypropyl]cyclopropane-1-sulfonamide
SMILESCc1cc(NS(=O)(=O)C2(C[C@H](O)CO)CC2)c(Nc2ccc(Br)cc2F)n(C)c1=O
InChIInChI=1S/C19H23BrFN3O5S/c1-11-7-16(23-30(28,29)19(5-6-19)9-13(26)10-25)17(24(2)18(11)27)22-15-4-3-12(20)8-14(15)21/h3-4,7-8,13,22-23,25-26H,5-6,9-10H2,1-2H3/t13-/m0/s1
InChIKeyVRJDZHOSXGKPPQ-ZDUSSCGKSA-N
MW504.38 g/mol
LogP2.36
Rot. Bonds8

About N-[2-(4-bromo-2-fluoroanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-1-[(2S)-2,3-dihydroxypropyl]cyclopropane-1-sulfonamide

N-[2-(4-bromo-2-fluoroanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-1-[(2S)-2,3-dihydroxypropyl]cyclopropane-1-sulfonamide (PubChem CID 46916398) has the molecular formula C19H23BrFN3O5S and a molecular weight of 504.38 g/mol. Its IUPAC name is N-[2-(4-bromo-2-fluoroanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-1-[(2S)-2,3-dihydroxypropyl]cyclopropane-1-sulfonamide.

Molecular Properties

Compound NameN-[2-(4-bromo-2-fluoroanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-1-[(2S)-2,3-dihydroxypropyl]cyclopropane-1-sulfonamide
PubChem CID46916398
Molecular FormulaC19H23BrFN3O5S
Molecular Weight504.38 g/mol
Exact Mass503.05
IUPAC NameN-[2-(4-bromo-2-fluoroanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-1-[(2S)-2,3-dihydroxypropyl]cyclopropane-1-sulfonamide
SMILESCc1cc(NS(=O)(=O)C2(C[C@H](O)CO)CC2)c(Nc2ccc(Br)cc2F)n(C)c1=O
InChIInChI=1S/C19H23BrFN3O5S/c1-11-7-16(23-30(28,29)19(5-6-19)9-13(26)10-25)17(24(2)18(11)27)22-15-4-3-12(20)8-14(15)21/h3-4,7-8,13,22-23,25-26H,5-6,9-10H2,1-2H3/t13-/m0/s1
InChIKeyVRJDZHOSXGKPPQ-ZDUSSCGKSA-N
XLogP2.36
TPSA120.66 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.38
LogP ≤ 52.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(2S)-2,3-dihydroxypropyl]-N-[2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]cyclopropane-1-sulfonamide
CID 46916360
N-[4-(4-bromo-2-fluoroanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-1-[(2R)-2,3-dihydroxypropyl]cyclopropane-1-sulfonamide
CID 71163488
1-(2,3-dihydroxypropyl)-N-[2-(2-fluoro-4-methylanilino)-4-methoxy-1-methyl-6-oxo-3-pyridinyl]cyclopropane-1-sulfonamide
CID 91061488
1-(2,3-dihydroxypropyl)-N-[7-(2-fluoro-4-methylanilino)-6-methyl-5-oxo-2,3-dihydro-1H-imidazo[1,2-a]pyridin-8-yl]cyclopropane-1-sulfonamide
CID 123608106
N-[2-(4-bromo-2-fluoroanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-1-prop-2-enylcyclopropane-1-sulfinamide
CID 91292035
5-[(cyclopropyl-methylidene-oxo-λ6-sulfanyl)amino]-6-(2,4-difluoroanilino)-1,3-dimethylpyridin-2-one
CID 163988544
N-[2-(2-chloro-4-methylanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-1-(2,3-dihydroxypropyl)cyclopropane-1-sulfinamide
CID 91057852
N-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-methoxyphenyl]-1-(2,3-dihydroxypropyl)cyclopropane-1-sulfonamide
CID 140618193
N-[4,5-difluoro-6-(2-fluoro-4-methylanilino)-1,3-benzoxazol-7-yl]-1-(2,3-dihydroxypropyl)cyclopropane-1-sulfonamide
CID 123903956
N-[4-(2-chloro-4-iodoanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-1-(2,3-dihydroxypropyl)cyclopropane-1-sulfonamide
CID 58990841
N-[2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-4-methylbenzenesulfonamide
CID 68792846
N-[4,5-difluoro-6-(2-fluoro-4-iodoanilino)-1-benzofuran-7-yl]-1-(2,3-dihydroxypropyl)cyclopropane-1-sulfonamide
CID 53241675

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromo-2-fluoroanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-1-[(2S)-2,3-dihydroxypropyl]cyclopropane-1-sulfonamide?
The IUPAC name of N-[2-(4-bromo-2-fluoroanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-1-[(2S)-2,3-dihydroxypropyl]cyclopropane-1-sulfonamide (CID 46916398) is N-[2-(4-bromo-2-fluoroanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-1-[(2S)-2,3-dihydroxypropyl]cyclopropane-1-sulfonamide.
What is the SMILES notation for N-[2-(4-bromo-2-fluoroanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-1-[(2S)-2,3-dihydroxypropyl]cyclopropane-1-sulfonamide?
The canonical SMILES for N-[2-(4-bromo-2-fluoroanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-1-[(2S)-2,3-dihydroxypropyl]cyclopropane-1-sulfonamide is Cc1cc(NS(=O)(=O)C2(C[C@H](O)CO)CC2)c(Nc2ccc(Br)cc2F)n(C)c1=O.
What is the InChIKey of N-[2-(4-bromo-2-fluoroanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-1-[(2S)-2,3-dihydroxypropyl]cyclopropane-1-sulfonamide?
The InChIKey is VRJDZHOSXGKPPQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H23BrFN3O5S/c1-11-7-16(23-30(28,29)19(5-6-19)9-13(26)10-25)17(24(2)18(11)27)22-15-4-3-12(20)8-14(15)21/h3-4,7-8,13,22-23,25-26H,5-6,9-10H2,1-2H3/t13-/m0/s1.
What are the key properties of N-[2-(4-bromo-2-fluoroanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-1-[(2S)-2,3-dihydroxypropyl]cyclopropane-1-sulfonamide?
N-[2-(4-bromo-2-fluoroanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-1-[(2S)-2,3-dihydroxypropyl]cyclopropane-1-sulfonamide has a molecular weight of 504.38 g/mol, XLogP of 2.36, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-bromo-2-fluoroanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-1-[(2S)-2,3-dihydroxypropyl]cyclopropane-1-sulfonamide is sourced from PubChem (CID 46916398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).