N-[3,4-difluoro-2-(2-fluoro-4-methylanilino)-6-methoxyphenyl]-1-(3-hydroxypropyl)cyclopropane-1-sulfonamide;ethane

C22H29F3N2O4S — CID 143758036

IUPACN-[3,4-difluoro-2-(2-fluoro-4-methylanilino)-6-methoxyphenyl]-1-(3-hydroxypropyl)cyclopropane-1-sulfonamide;ethane
SMILESCC.COc1cc(F)c(F)c(Nc2ccc(C)cc2F)c1NS(=O)(=O)C1(CCCO)CC1
InChIInChI=1S/C20H23F3N2O4S.C2H6/c1-12-4-5-15(13(21)10-12)24-19-17(23)14(22)11-16(29-2)18(19)25-30(27,28)20(7-8-20)6-3-9-26;1-2/h4-5,10-11,24-26H,3,6-9H2,1-2H3;1-2H3
InChIKeyPIWOHEWIKUCDAR-UHFFFAOYSA-N
MW474.55 g/mol
LogP5.24
Rot. Bonds9

About N-[3,4-difluoro-2-(2-fluoro-4-methylanilino)-6-methoxyphenyl]-1-(3-hydroxypropyl)cyclopropane-1-sulfonamide;ethane

N-[3,4-difluoro-2-(2-fluoro-4-methylanilino)-6-methoxyphenyl]-1-(3-hydroxypropyl)cyclopropane-1-sulfonamide;ethane (PubChem CID 143758036) has the molecular formula C22H29F3N2O4S and a molecular weight of 474.55 g/mol. Its IUPAC name is N-[3,4-difluoro-2-(2-fluoro-4-methylanilino)-6-methoxyphenyl]-1-(3-hydroxypropyl)cyclopropane-1-sulfonamide;ethane.

Molecular Properties

Compound NameN-[3,4-difluoro-2-(2-fluoro-4-methylanilino)-6-methoxyphenyl]-1-(3-hydroxypropyl)cyclopropane-1-sulfonamide;ethane
PubChem CID143758036
Molecular FormulaC22H29F3N2O4S
Molecular Weight474.55 g/mol
Exact Mass474.18
IUPAC NameN-[3,4-difluoro-2-(2-fluoro-4-methylanilino)-6-methoxyphenyl]-1-(3-hydroxypropyl)cyclopropane-1-sulfonamide;ethane
SMILESCC.COc1cc(F)c(F)c(Nc2ccc(C)cc2F)c1NS(=O)(=O)C1(CCCO)CC1
InChIInChI=1S/C20H23F3N2O4S.C2H6/c1-12-4-5-15(13(21)10-12)24-19-17(23)14(22)11-16(29-2)18(19)25-30(27,28)20(7-8-20)6-3-9-26;1-2/h4-5,10-11,24-26H,3,6-9H2,1-2H3;1-2H3
InChIKeyPIWOHEWIKUCDAR-UHFFFAOYSA-N
XLogP5.24
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.55
LogP ≤ 55.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3,4-difluoro-2-(2-fluoro-4-methylanilino)-6-methoxyphenyl]-1-prop-2-enylcyclopropane-1-sulfonamide
CID 118411308
3-[1-[3-fluoro-2-(2-fluoro-4-methylanilino)-6-methoxy-4-phosphanylanilino]cyclopropyl]propan-1-ol;formaldehyde;methanol
CID 143879970
2-[1-[[3,4-difluoro-2-(2-fluoro-4-iodoanilino)-6-methoxyphenyl]sulfamoylamino]cyclopropyl]ethanol
CID 24765441
N-[7-(2-fluoro-4-methylanilino)-6-methyl-5-oxo-2,3-dihydro-[1,3]oxazolo[3,2-a]pyridin-8-yl]-1-(3-hydroxypropyl)cyclopropane-1-sulfonamide
CID 123393725
N-[3,4-difluoro-2-(2-fluoro-4-methylanilino)-6-methoxyphenyl]-1-hexylcyclopropane-1-sulfinamide
CID 143758011
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
3-[1-[3,4-difluoro-2-(2-fluoro-4-methylanilino)-6-methoxyanilino]sulfanylcyclopropyl]propan-1-ol;ethane;N-(3-hydroxypropyl)-3-[(3-methylcyclobuta-1,3-dien-1-yl)amino]pyridine-4-carboxamide
CID 144977896
N-[3,4-difluoro-2-(2-fluoro-4-methylanilino)-6-methoxyphenyl]-5-hydroxy-6-nitrosohexane-3-sulfonamide;ethane
CID 143399829
1-(2,3-dihydroxypropyl)-N-[2-(2-fluoro-4-methylanilino)-4-methoxy-1-methyl-6-oxo-3-pyridinyl]cyclopropane-1-sulfonamide
CID 91061488
3-[1-[[3,4-difluoro-2-(2-fluoro-4-methylanilino)-6-methoxyanilino]-methylphosphanyl]oxycyclopropyl]propane-1,2-diol
CID 143399835
N-[2-(4-ethyl-2-fluoroanilino)-3,4-difluoro-6-methoxyphenyl]cyclopropanesulfonamide
CID 123434942
3,4-difluoro-2-N-(2-fluoro-4-iodophenyl)-6-methoxy-1-N-[(1-methylcyclopropyl)sulfamoyl]benzene-1,2-diamine
CID 24765524

Frequently Asked Questions

What is the IUPAC name of N-[3,4-difluoro-2-(2-fluoro-4-methylanilino)-6-methoxyphenyl]-1-(3-hydroxypropyl)cyclopropane-1-sulfonamide;ethane?
The IUPAC name of N-[3,4-difluoro-2-(2-fluoro-4-methylanilino)-6-methoxyphenyl]-1-(3-hydroxypropyl)cyclopropane-1-sulfonamide;ethane (CID 143758036) is N-[3,4-difluoro-2-(2-fluoro-4-methylanilino)-6-methoxyphenyl]-1-(3-hydroxypropyl)cyclopropane-1-sulfonamide;ethane.
What is the SMILES notation for N-[3,4-difluoro-2-(2-fluoro-4-methylanilino)-6-methoxyphenyl]-1-(3-hydroxypropyl)cyclopropane-1-sulfonamide;ethane?
The canonical SMILES for N-[3,4-difluoro-2-(2-fluoro-4-methylanilino)-6-methoxyphenyl]-1-(3-hydroxypropyl)cyclopropane-1-sulfonamide;ethane is CC.COc1cc(F)c(F)c(Nc2ccc(C)cc2F)c1NS(=O)(=O)C1(CCCO)CC1.
What is the InChIKey of N-[3,4-difluoro-2-(2-fluoro-4-methylanilino)-6-methoxyphenyl]-1-(3-hydroxypropyl)cyclopropane-1-sulfonamide;ethane?
The InChIKey is PIWOHEWIKUCDAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N2O4S.C2H6/c1-12-4-5-15(13(21)10-12)24-19-17(23)14(22)11-16(29-2)18(19)25-30(27,28)20(7-8-20)6-3-9-26;1-2/h4-5,10-11,24-26H,3,6-9H2,1-2H3;1-2H3.
What are the key properties of N-[3,4-difluoro-2-(2-fluoro-4-methylanilino)-6-methoxyphenyl]-1-(3-hydroxypropyl)cyclopropane-1-sulfonamide;ethane?
N-[3,4-difluoro-2-(2-fluoro-4-methylanilino)-6-methoxyphenyl]-1-(3-hydroxypropyl)cyclopropane-1-sulfonamide;ethane has a molecular weight of 474.55 g/mol, XLogP of 5.24, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,4-difluoro-2-(2-fluoro-4-methylanilino)-6-methoxyphenyl]-1-(3-hydroxypropyl)cyclopropane-1-sulfonamide;ethane is sourced from PubChem (CID 143758036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).