methyl 3-chloro-5-[(5-cyclopropyl-2,4-difluorophenyl)sulfamoyl]-4-hydroxybenzoate

C17H14ClF2NO5S — CID 146545729

IUPACmethyl 3-chloro-5-[(5-cyclopropyl-2,4-difluorophenyl)sulfamoyl]-4-hydroxybenzoate
SMILESCOC(=O)c1cc(Cl)c(O)c(S(=O)(=O)Nc2cc(C3CC3)c(F)cc2F)c1
InChIInChI=1S/C17H14ClF2NO5S/c1-26-17(23)9-4-11(18)16(22)15(5-9)27(24,25)21-14-6-10(8-2-3-8)12(19)7-13(14)20/h4-8,21-22H,2-3H2,1H3
InChIKeyWFDLFRMUPRUXNE-UHFFFAOYSA-N
MW417.82 g/mol
LogP3.79
Rot. Bonds5

About methyl 3-chloro-5-[(5-cyclopropyl-2,4-difluorophenyl)sulfamoyl]-4-hydroxybenzoate

methyl 3-chloro-5-[(5-cyclopropyl-2,4-difluorophenyl)sulfamoyl]-4-hydroxybenzoate (PubChem CID 146545729) has the molecular formula C17H14ClF2NO5S and a molecular weight of 417.82 g/mol. Its IUPAC name is methyl 3-chloro-5-[(5-cyclopropyl-2,4-difluorophenyl)sulfamoyl]-4-hydroxybenzoate.

Molecular Properties

Compound Namemethyl 3-chloro-5-[(5-cyclopropyl-2,4-difluorophenyl)sulfamoyl]-4-hydroxybenzoate
PubChem CID146545729
Molecular FormulaC17H14ClF2NO5S
Molecular Weight417.82 g/mol
Exact Mass417.02
IUPAC Namemethyl 3-chloro-5-[(5-cyclopropyl-2,4-difluorophenyl)sulfamoyl]-4-hydroxybenzoate
SMILESCOC(=O)c1cc(Cl)c(O)c(S(=O)(=O)Nc2cc(C3CC3)c(F)cc2F)c1
InChIInChI=1S/C17H14ClF2NO5S/c1-26-17(23)9-4-11(18)16(22)15(5-9)27(24,25)21-14-6-10(8-2-3-8)12(19)7-13(14)20/h4-8,21-22H,2-3H2,1H3
InChIKeyWFDLFRMUPRUXNE-UHFFFAOYSA-N
XLogP3.79
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.82
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-5-[(5-cyclopropyl-2,4-difluorophenyl)sulfamoyl]-4-hydroxybenzoate?
The IUPAC name of methyl 3-chloro-5-[(5-cyclopropyl-2,4-difluorophenyl)sulfamoyl]-4-hydroxybenzoate (CID 146545729) is methyl 3-chloro-5-[(5-cyclopropyl-2,4-difluorophenyl)sulfamoyl]-4-hydroxybenzoate.
What is the SMILES notation for methyl 3-chloro-5-[(5-cyclopropyl-2,4-difluorophenyl)sulfamoyl]-4-hydroxybenzoate?
The canonical SMILES for methyl 3-chloro-5-[(5-cyclopropyl-2,4-difluorophenyl)sulfamoyl]-4-hydroxybenzoate is COC(=O)c1cc(Cl)c(O)c(S(=O)(=O)Nc2cc(C3CC3)c(F)cc2F)c1.
What is the InChIKey of methyl 3-chloro-5-[(5-cyclopropyl-2,4-difluorophenyl)sulfamoyl]-4-hydroxybenzoate?
The InChIKey is WFDLFRMUPRUXNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClF2NO5S/c1-26-17(23)9-4-11(18)16(22)15(5-9)27(24,25)21-14-6-10(8-2-3-8)12(19)7-13(14)20/h4-8,21-22H,2-3H2,1H3.
What are the key properties of methyl 3-chloro-5-[(5-cyclopropyl-2,4-difluorophenyl)sulfamoyl]-4-hydroxybenzoate?
methyl 3-chloro-5-[(5-cyclopropyl-2,4-difluorophenyl)sulfamoyl]-4-hydroxybenzoate has a molecular weight of 417.82 g/mol, XLogP of 3.79, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-5-[(5-cyclopropyl-2,4-difluorophenyl)sulfamoyl]-4-hydroxybenzoate is sourced from PubChem (CID 146545729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).