methyl 3-chloro-5-[(2,4-difluoro-5-propan-2-ylphenyl)sulfamoyl]-4-hydroxybenzoate

C17H16ClF2NO5S — CID 146545738

IUPACmethyl 3-chloro-5-[(2,4-difluoro-5-propan-2-ylphenyl)sulfamoyl]-4-hydroxybenzoate
SMILESCOC(=O)c1cc(Cl)c(O)c(S(=O)(=O)Nc2cc(C(C)C)c(F)cc2F)c1
InChIInChI=1S/C17H16ClF2NO5S/c1-8(2)10-6-14(13(20)7-12(10)19)21-27(24,25)15-5-9(17(23)26-3)4-11(18)16(15)22/h4-8,21-22H,1-3H3
InChIKeyAPFSBXPILQJNOD-UHFFFAOYSA-N
MW419.83 g/mol
LogP4.03
Rot. Bonds5

About methyl 3-chloro-5-[(2,4-difluoro-5-propan-2-ylphenyl)sulfamoyl]-4-hydroxybenzoate

methyl 3-chloro-5-[(2,4-difluoro-5-propan-2-ylphenyl)sulfamoyl]-4-hydroxybenzoate (PubChem CID 146545738) has the molecular formula C17H16ClF2NO5S and a molecular weight of 419.83 g/mol. Its IUPAC name is methyl 3-chloro-5-[(2,4-difluoro-5-propan-2-ylphenyl)sulfamoyl]-4-hydroxybenzoate.

Molecular Properties

Compound Namemethyl 3-chloro-5-[(2,4-difluoro-5-propan-2-ylphenyl)sulfamoyl]-4-hydroxybenzoate
PubChem CID146545738
Molecular FormulaC17H16ClF2NO5S
Molecular Weight419.83 g/mol
Exact Mass419.04
IUPAC Namemethyl 3-chloro-5-[(2,4-difluoro-5-propan-2-ylphenyl)sulfamoyl]-4-hydroxybenzoate
SMILESCOC(=O)c1cc(Cl)c(O)c(S(=O)(=O)Nc2cc(C(C)C)c(F)cc2F)c1
InChIInChI=1S/C17H16ClF2NO5S/c1-8(2)10-6-14(13(20)7-12(10)19)21-27(24,25)15-5-9(17(23)26-3)4-11(18)16(15)22/h4-8,21-22H,1-3H3
InChIKeyAPFSBXPILQJNOD-UHFFFAOYSA-N
XLogP4.03
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.83
LogP ≤ 54.03
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-[(2,4-difluoro-5-propan-2-ylphenyl)sulfamoyl]-4-hydroxybenzoate?
The IUPAC name of methyl 3-chloro-5-[(2,4-difluoro-5-propan-2-ylphenyl)sulfamoyl]-4-hydroxybenzoate (CID 146545738) is methyl 3-chloro-5-[(2,4-difluoro-5-propan-2-ylphenyl)sulfamoyl]-4-hydroxybenzoate.
What is the SMILES notation for methyl 3-chloro-5-[(2,4-difluoro-5-propan-2-ylphenyl)sulfamoyl]-4-hydroxybenzoate?
The canonical SMILES for methyl 3-chloro-5-[(2,4-difluoro-5-propan-2-ylphenyl)sulfamoyl]-4-hydroxybenzoate is COC(=O)c1cc(Cl)c(O)c(S(=O)(=O)Nc2cc(C(C)C)c(F)cc2F)c1.
What is the InChIKey of methyl 3-chloro-5-[(2,4-difluoro-5-propan-2-ylphenyl)sulfamoyl]-4-hydroxybenzoate?
The InChIKey is APFSBXPILQJNOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClF2NO5S/c1-8(2)10-6-14(13(20)7-12(10)19)21-27(24,25)15-5-9(17(23)26-3)4-11(18)16(15)22/h4-8,21-22H,1-3H3.
What are the key properties of methyl 3-chloro-5-[(2,4-difluoro-5-propan-2-ylphenyl)sulfamoyl]-4-hydroxybenzoate?
methyl 3-chloro-5-[(2,4-difluoro-5-propan-2-ylphenyl)sulfamoyl]-4-hydroxybenzoate has a molecular weight of 419.83 g/mol, XLogP of 4.03, 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-[(2,4-difluoro-5-propan-2-ylphenyl)sulfamoyl]-4-hydroxybenzoate is sourced from PubChem (CID 146545738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).