N-[4,5-difluoro-6-(2-fluoro-4-methylanilino)-1,3-benzoxazol-7-yl]-1-(2,3-dihydroxypropyl)cyclopropane-1-sulfonamide

C20H20F3N3O5S — CID 123903956

IUPACN-[4,5-difluoro-6-(2-fluoro-4-methylanilino)-1,3-benzoxazol-7-yl]-1-(2,3-dihydroxypropyl)cyclopropane-1-sulfonamide
SMILESCc1ccc(Nc2c(F)c(F)c3ncoc3c2NS(=O)(=O)C2(CC(O)CO)CC2)c(F)c1
InChIInChI=1S/C20H20F3N3O5S/c1-10-2-3-13(12(21)6-10)25-16-14(22)15(23)17-19(31-9-24-17)18(16)26-32(29,30)20(4-5-20)7-11(28)8-27/h2-3,6,9,11,25-28H,4-5,7-8H2,1H3
InChIKeyXZVCSYNEHCTHPI-UHFFFAOYSA-N
MW471.46 g/mol
LogP3.31
Rot. Bonds8

About N-[4,5-difluoro-6-(2-fluoro-4-methylanilino)-1,3-benzoxazol-7-yl]-1-(2,3-dihydroxypropyl)cyclopropane-1-sulfonamide

N-[4,5-difluoro-6-(2-fluoro-4-methylanilino)-1,3-benzoxazol-7-yl]-1-(2,3-dihydroxypropyl)cyclopropane-1-sulfonamide (PubChem CID 123903956) has the molecular formula C20H20F3N3O5S and a molecular weight of 471.46 g/mol. Its IUPAC name is N-[4,5-difluoro-6-(2-fluoro-4-methylanilino)-1,3-benzoxazol-7-yl]-1-(2,3-dihydroxypropyl)cyclopropane-1-sulfonamide.

Molecular Properties

Compound NameN-[4,5-difluoro-6-(2-fluoro-4-methylanilino)-1,3-benzoxazol-7-yl]-1-(2,3-dihydroxypropyl)cyclopropane-1-sulfonamide
PubChem CID123903956
Molecular FormulaC20H20F3N3O5S
Molecular Weight471.46 g/mol
Exact Mass471.11
IUPAC NameN-[4,5-difluoro-6-(2-fluoro-4-methylanilino)-1,3-benzoxazol-7-yl]-1-(2,3-dihydroxypropyl)cyclopropane-1-sulfonamide
SMILESCc1ccc(Nc2c(F)c(F)c3ncoc3c2NS(=O)(=O)C2(CC(O)CO)CC2)c(F)c1
InChIInChI=1S/C20H20F3N3O5S/c1-10-2-3-13(12(21)6-10)25-16-14(22)15(23)17-19(31-9-24-17)18(16)26-32(29,30)20(4-5-20)7-11(28)8-27/h2-3,6,9,11,25-28H,4-5,7-8H2,1H3
InChIKeyXZVCSYNEHCTHPI-UHFFFAOYSA-N
XLogP3.31
TPSA124.69 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.46
LogP ≤ 53.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4,5-difluoro-6-(2-fluoro-4-iodoanilino)-1-benzofuran-7-yl]-1-(2,3-dihydroxypropyl)cyclopropane-1-sulfonamide
CID 53241675
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
1-(2,3-dihydroxypropyl)-N-[2-(2-fluoro-4-methylanilino)-4-methoxy-1-methyl-6-oxo-3-pyridinyl]cyclopropane-1-sulfonamide
CID 91061488
N-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-methoxyphenyl]-1-(2,3-dihydroxypropyl)cyclopropane-1-sulfonamide
CID 140618193
N-[4-(4-bromo-2-fluoroanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-1-[(2R)-2,3-dihydroxypropyl]cyclopropane-1-sulfonamide
CID 71163488
ethane;formaldehyde;3-[1-[3,4,6-trifluoro-2-(2-fluoro-4-methylanilino)anilino]cyclopropyl]propane-1,2-diol
CID 143399866
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-[2-(4-bromo-2-fluoroanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-1-[(2S)-2,3-dihydroxypropyl]cyclopropane-1-sulfonamide
CID 46916398
N-(2,3-dihydroxypropoxy)-4-fluoro-5-(2-fluoro-4-methylanilino)-1,3-benzoxazole-6-carboxamide
CID 123631940
N-[3,4-difluoro-2-(2-fluoro-4-methylanilino)-6-methoxyphenyl]-1-(3-hydroxypropyl)cyclopropane-1-sulfonamide;ethane
CID 143758036
1-[(2S)-2,3-dihydroxypropyl]-N-[2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]cyclopropane-1-sulfonamide
CID 46916360
N-[3,4-difluoro-2-(2-fluoro-4-methylanilino)-6-methoxyphenyl]-1-prop-2-enylcyclopropane-1-sulfonamide
CID 118411308

Frequently Asked Questions

What is the IUPAC name of N-[4,5-difluoro-6-(2-fluoro-4-methylanilino)-1,3-benzoxazol-7-yl]-1-(2,3-dihydroxypropyl)cyclopropane-1-sulfonamide?
The IUPAC name of N-[4,5-difluoro-6-(2-fluoro-4-methylanilino)-1,3-benzoxazol-7-yl]-1-(2,3-dihydroxypropyl)cyclopropane-1-sulfonamide (CID 123903956) is N-[4,5-difluoro-6-(2-fluoro-4-methylanilino)-1,3-benzoxazol-7-yl]-1-(2,3-dihydroxypropyl)cyclopropane-1-sulfonamide.
What is the SMILES notation for N-[4,5-difluoro-6-(2-fluoro-4-methylanilino)-1,3-benzoxazol-7-yl]-1-(2,3-dihydroxypropyl)cyclopropane-1-sulfonamide?
The canonical SMILES for N-[4,5-difluoro-6-(2-fluoro-4-methylanilino)-1,3-benzoxazol-7-yl]-1-(2,3-dihydroxypropyl)cyclopropane-1-sulfonamide is Cc1ccc(Nc2c(F)c(F)c3ncoc3c2NS(=O)(=O)C2(CC(O)CO)CC2)c(F)c1.
What is the InChIKey of N-[4,5-difluoro-6-(2-fluoro-4-methylanilino)-1,3-benzoxazol-7-yl]-1-(2,3-dihydroxypropyl)cyclopropane-1-sulfonamide?
The InChIKey is XZVCSYNEHCTHPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N3O5S/c1-10-2-3-13(12(21)6-10)25-16-14(22)15(23)17-19(31-9-24-17)18(16)26-32(29,30)20(4-5-20)7-11(28)8-27/h2-3,6,9,11,25-28H,4-5,7-8H2,1H3.
What are the key properties of N-[4,5-difluoro-6-(2-fluoro-4-methylanilino)-1,3-benzoxazol-7-yl]-1-(2,3-dihydroxypropyl)cyclopropane-1-sulfonamide?
N-[4,5-difluoro-6-(2-fluoro-4-methylanilino)-1,3-benzoxazol-7-yl]-1-(2,3-dihydroxypropyl)cyclopropane-1-sulfonamide has a molecular weight of 471.46 g/mol, XLogP of 3.31, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4,5-difluoro-6-(2-fluoro-4-methylanilino)-1,3-benzoxazol-7-yl]-1-(2,3-dihydroxypropyl)cyclopropane-1-sulfonamide is sourced from PubChem (CID 123903956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).