N-[3,4-difluoro-2-(2-fluoro-4-methylanilino)-6-methoxyphenyl]-5-hydroxy-6-nitrosohexane-3-sulfonamide;ethane

C24H36F3N3O5S — CID 143399829

IUPACN-[3,4-difluoro-2-(2-fluoro-4-methylanilino)-6-methoxyphenyl]-5-hydroxy-6-nitrosohexane-3-sulfonamide;ethane
SMILESCC.CC.CCC(CC(O)CN=O)S(=O)(=O)Nc1c(OC)cc(F)c(F)c1Nc1ccc(C)cc1F
InChIInChI=1S/C20H24F3N3O5S.2C2H6/c1-4-13(8-12(27)10-24-28)32(29,30)26-19-17(31-3)9-15(22)18(23)20(19)25-16-6-5-11(2)7-14(16)21;2*1-2/h5-7,9,12-13,25-27H,4,8,10H2,1-3H3;2*1-2H3
InChIKeyPXRQJEUVRDLIQB-UHFFFAOYSA-N
MW535.63 g/mol
LogP6.25
Rot. Bonds11

About N-[3,4-difluoro-2-(2-fluoro-4-methylanilino)-6-methoxyphenyl]-5-hydroxy-6-nitrosohexane-3-sulfonamide;ethane

N-[3,4-difluoro-2-(2-fluoro-4-methylanilino)-6-methoxyphenyl]-5-hydroxy-6-nitrosohexane-3-sulfonamide;ethane (PubChem CID 143399829) has the molecular formula C24H36F3N3O5S and a molecular weight of 535.63 g/mol. Its IUPAC name is N-[3,4-difluoro-2-(2-fluoro-4-methylanilino)-6-methoxyphenyl]-5-hydroxy-6-nitrosohexane-3-sulfonamide;ethane.

Molecular Properties

Compound NameN-[3,4-difluoro-2-(2-fluoro-4-methylanilino)-6-methoxyphenyl]-5-hydroxy-6-nitrosohexane-3-sulfonamide;ethane
PubChem CID143399829
Molecular FormulaC24H36F3N3O5S
Molecular Weight535.63 g/mol
Exact Mass535.23
IUPAC NameN-[3,4-difluoro-2-(2-fluoro-4-methylanilino)-6-methoxyphenyl]-5-hydroxy-6-nitrosohexane-3-sulfonamide;ethane
SMILESCC.CC.CCC(CC(O)CN=O)S(=O)(=O)Nc1c(OC)cc(F)c(F)c1Nc1ccc(C)cc1F
InChIInChI=1S/C20H24F3N3O5S.2C2H6/c1-4-13(8-12(27)10-24-28)32(29,30)26-19-17(31-3)9-15(22)18(23)20(19)25-16-6-5-11(2)7-14(16)21;2*1-2/h5-7,9,12-13,25-27H,4,8,10H2,1-3H3;2*1-2H3
InChIKeyPXRQJEUVRDLIQB-UHFFFAOYSA-N
XLogP6.25
TPSA117.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.63
LogP ≤ 56.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[3,4-difluoro-2-(2-fluoro-4-methylanilino)-6-methoxyphenyl]-5-hydroxy-6-nitrosohexane-3-sulfonamide;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3,4-difluoro-2-(2-fluoro-4-methylanilino)-6-methoxyphenyl]-1-(3-hydroxypropyl)cyclopropane-1-sulfonamide;ethane
CID 143758036
N-[3,4-difluoro-2-(2-fluoro-4-methylanilino)-6-methoxyphenyl]-1-prop-2-enylcyclopropane-1-sulfonamide
CID 118411308
N-[2-(4-ethyl-2-fluoroanilino)-3,4-difluoro-6-methoxyphenyl]cyclopropanesulfonamide
CID 123434942
3-[1-[[3,4-difluoro-2-(2-fluoro-4-methylanilino)-6-methoxyanilino]-methylphosphanyl]oxycyclopropyl]propane-1,2-diol
CID 143399835
N-[3,4-difluoro-2-(2-fluoro-4-methylanilino)-6-methoxyphenyl]-1-hexylcyclopropane-1-sulfinamide
CID 143758011
1-(2,3-dihydroxypropyl)-N-[2-(2-fluoro-4-methylanilino)-4-methoxy-1-methyl-6-oxo-3-pyridinyl]cyclopropane-1-sulfonamide
CID 91061488
ethane;6-ethyl-3,4-difluoro-2-N-(2-fluoro-4-methylphenyl)benzene-1,2-diamine
CID 143399809
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
2-[1-[[3,4-difluoro-2-(2-fluoro-4-iodoanilino)-6-methoxyphenyl]sulfamoylamino]cyclopropyl]ethanol
CID 24765441
3,4,6-trifluoro-2-N-(2-fluoro-4-methylphenyl)-1-N-methylbenzene-1,2-diamine
CID 143758150
3,4-difluoro-2-(2-fluoro-4-methylanilino)-N-methoxybenzamide;ethane
CID 164602895
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]-5-hydroxy-6-nitrosohexane-3-sulfonamide;ethane?
The IUPAC name of N-[3,4-difluoro-2-(2-fluoro-4-methylanilino)-6-methoxyphenyl]-5-hydroxy-6-nitrosohexane-3-sulfonamide;ethane (CID 143399829) is N-[3,4-difluoro-2-(2-fluoro-4-methylanilino)-6-methoxyphenyl]-5-hydroxy-6-nitrosohexane-3-sulfonamide;ethane.
What is the SMILES notation for N-[3,4-difluoro-2-(2-fluoro-4-methylanilino)-6-methoxyphenyl]-5-hydroxy-6-nitrosohexane-3-sulfonamide;ethane?
The canonical SMILES for N-[3,4-difluoro-2-(2-fluoro-4-methylanilino)-6-methoxyphenyl]-5-hydroxy-6-nitrosohexane-3-sulfonamide;ethane is CC.CC.CCC(CC(O)CN=O)S(=O)(=O)Nc1c(OC)cc(F)c(F)c1Nc1ccc(C)cc1F.
What is the InChIKey of N-[3,4-difluoro-2-(2-fluoro-4-methylanilino)-6-methoxyphenyl]-5-hydroxy-6-nitrosohexane-3-sulfonamide;ethane?
The InChIKey is PXRQJEUVRDLIQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F3N3O5S.2C2H6/c1-4-13(8-12(27)10-24-28)32(29,30)26-19-17(31-3)9-15(22)18(23)20(19)25-16-6-5-11(2)7-14(16)21;2*1-2/h5-7,9,12-13,25-27H,4,8,10H2,1-3H3;2*1-2H3.
What are the key properties of N-[3,4-difluoro-2-(2-fluoro-4-methylanilino)-6-methoxyphenyl]-5-hydroxy-6-nitrosohexane-3-sulfonamide;ethane?
N-[3,4-difluoro-2-(2-fluoro-4-methylanilino)-6-methoxyphenyl]-5-hydroxy-6-nitrosohexane-3-sulfonamide;ethane has a molecular weight of 535.63 g/mol, XLogP of 6.25, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,4-difluoro-2-(2-fluoro-4-methylanilino)-6-methoxyphenyl]-5-hydroxy-6-nitrosohexane-3-sulfonamide;ethane is sourced from PubChem (CID 143399829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).