1-(2,3-dihydroxypropyl)-N-[2-(2-fluoro-4-methylanilino)-4-methoxy-1-methyl-6-oxo-3-pyridinyl]cyclopropane-1-sulfonamide

C20H26FN3O6S — CID 91061488

IUPAC1-(2,3-dihydroxypropyl)-N-[2-(2-fluoro-4-methylanilino)-4-methoxy-1-methyl-6-oxo-3-pyridinyl]cyclopropane-1-sulfonamide
SMILESCOc1cc(=O)n(C)c(Nc2ccc(C)cc2F)c1NS(=O)(=O)C1(CC(O)CO)CC1
InChIInChI=1S/C20H26FN3O6S/c1-12-4-5-15(14(21)8-12)22-19-18(16(30-3)9-17(27)24(19)2)23-31(28,29)20(6-7-20)10-13(26)11-25/h4-5,8-9,13,22-23,25-26H,6-7,10-11H2,1-3H3
InChIKeyVERKXUDZNHFPEA-UHFFFAOYSA-N
MW455.51 g/mol
LogP1.60
Rot. Bonds9

About 1-(2,3-dihydroxypropyl)-N-[2-(2-fluoro-4-methylanilino)-4-methoxy-1-methyl-6-oxo-3-pyridinyl]cyclopropane-1-sulfonamide

1-(2,3-dihydroxypropyl)-N-[2-(2-fluoro-4-methylanilino)-4-methoxy-1-methyl-6-oxo-3-pyridinyl]cyclopropane-1-sulfonamide (PubChem CID 91061488) has the molecular formula C20H26FN3O6S and a molecular weight of 455.51 g/mol. Its IUPAC name is 1-(2,3-dihydroxypropyl)-N-[2-(2-fluoro-4-methylanilino)-4-methoxy-1-methyl-6-oxo-3-pyridinyl]cyclopropane-1-sulfonamide.

Molecular Properties

Compound Name1-(2,3-dihydroxypropyl)-N-[2-(2-fluoro-4-methylanilino)-4-methoxy-1-methyl-6-oxo-3-pyridinyl]cyclopropane-1-sulfonamide
PubChem CID91061488
Molecular FormulaC20H26FN3O6S
Molecular Weight455.51 g/mol
Exact Mass455.15
IUPAC Name1-(2,3-dihydroxypropyl)-N-[2-(2-fluoro-4-methylanilino)-4-methoxy-1-methyl-6-oxo-3-pyridinyl]cyclopropane-1-sulfonamide
SMILESCOc1cc(=O)n(C)c(Nc2ccc(C)cc2F)c1NS(=O)(=O)C1(CC(O)CO)CC1
InChIInChI=1S/C20H26FN3O6S/c1-12-4-5-15(14(21)8-12)22-19-18(16(30-3)9-17(27)24(19)2)23-31(28,29)20(6-7-20)10-13(26)11-25/h4-5,8-9,13,22-23,25-26H,6-7,10-11H2,1-3H3
InChIKeyVERKXUDZNHFPEA-UHFFFAOYSA-N
XLogP1.60
TPSA129.89 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.51
LogP ≤ 51.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

N-[2-(4-bromo-2-fluoroanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-1-[(2S)-2,3-dihydroxypropyl]cyclopropane-1-sulfonamide
CID 46916398
1-[(2S)-2,3-dihydroxypropyl]-N-[2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]cyclopropane-1-sulfonamide
CID 46916360
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-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)-6-methoxyphenyl]-1-(2,3-dihydroxypropyl)cyclopropane-1-sulfonamide;N-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)-6-methoxyphenyl]-1-prop-2-enylcyclopropane-1-sulfonamide
CID 87559481
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-[3,4-difluoro-2-(2-fluoro-4-methylanilino)-6-methoxyphenyl]-1-(3-hydroxypropyl)cyclopropane-1-sulfonamide;ethane
CID 143758036
N-[2-(2-fluoro-4-iodoanilino)-4-methoxy-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)cyclopropane-1-sulfonamide
CID 68796586
N-[3,4-difluoro-2-(2-fluoro-4-methylanilino)-6-methoxyphenyl]-1-prop-2-enylcyclopropane-1-sulfonamide
CID 118411308
N-[4-(4-bromo-2-fluoroanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-1-[(2R)-2,3-dihydroxypropyl]cyclopropane-1-sulfonamide
CID 71163488
2-ethyl-N-[2-(2-fluoro-4-methylanilino)-4-methoxy-1-methyl-6-oxo-3-pyridinyl]cyclopropane-1-sulfinamide
CID 90973678
N-[2-(2-fluoro-4-methylanilino)-4-methoxy-1-methyl-6-oxo-3-pyridinyl]-1-[(2-oxo-1,3-dioxolan-4-yl)methyl]cyclopropane-1-sulfinamide
CID 91472298

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydroxypropyl)-N-[2-(2-fluoro-4-methylanilino)-4-methoxy-1-methyl-6-oxo-3-pyridinyl]cyclopropane-1-sulfonamide?
The IUPAC name of 1-(2,3-dihydroxypropyl)-N-[2-(2-fluoro-4-methylanilino)-4-methoxy-1-methyl-6-oxo-3-pyridinyl]cyclopropane-1-sulfonamide (CID 91061488) is 1-(2,3-dihydroxypropyl)-N-[2-(2-fluoro-4-methylanilino)-4-methoxy-1-methyl-6-oxo-3-pyridinyl]cyclopropane-1-sulfonamide.
What is the SMILES notation for 1-(2,3-dihydroxypropyl)-N-[2-(2-fluoro-4-methylanilino)-4-methoxy-1-methyl-6-oxo-3-pyridinyl]cyclopropane-1-sulfonamide?
The canonical SMILES for 1-(2,3-dihydroxypropyl)-N-[2-(2-fluoro-4-methylanilino)-4-methoxy-1-methyl-6-oxo-3-pyridinyl]cyclopropane-1-sulfonamide is COc1cc(=O)n(C)c(Nc2ccc(C)cc2F)c1NS(=O)(=O)C1(CC(O)CO)CC1.
What is the InChIKey of 1-(2,3-dihydroxypropyl)-N-[2-(2-fluoro-4-methylanilino)-4-methoxy-1-methyl-6-oxo-3-pyridinyl]cyclopropane-1-sulfonamide?
The InChIKey is VERKXUDZNHFPEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN3O6S/c1-12-4-5-15(14(21)8-12)22-19-18(16(30-3)9-17(27)24(19)2)23-31(28,29)20(6-7-20)10-13(26)11-25/h4-5,8-9,13,22-23,25-26H,6-7,10-11H2,1-3H3.
What are the key properties of 1-(2,3-dihydroxypropyl)-N-[2-(2-fluoro-4-methylanilino)-4-methoxy-1-methyl-6-oxo-3-pyridinyl]cyclopropane-1-sulfonamide?
1-(2,3-dihydroxypropyl)-N-[2-(2-fluoro-4-methylanilino)-4-methoxy-1-methyl-6-oxo-3-pyridinyl]cyclopropane-1-sulfonamide has a molecular weight of 455.51 g/mol, XLogP of 1.60, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydroxypropyl)-N-[2-(2-fluoro-4-methylanilino)-4-methoxy-1-methyl-6-oxo-3-pyridinyl]cyclopropane-1-sulfonamide is sourced from PubChem (CID 91061488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).