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

C20H14ClF2NO5S — CID 146545972

IUPACmethyl 3-chloro-5-[(2,3-difluoro-5-phenylphenyl)sulfamoyl]-4-hydroxybenzoate
SMILESCOC(=O)c1cc(Cl)c(O)c(S(=O)(=O)Nc2cc(-c3ccccc3)cc(F)c2F)c1
InChIInChI=1S/C20H14ClF2NO5S/c1-29-20(26)13-7-14(21)19(25)17(10-13)30(27,28)24-16-9-12(8-15(22)18(16)23)11-5-3-2-4-6-11/h2-10,24-25H,1H3
InChIKeyGDMDYUZMUSEYQQ-UHFFFAOYSA-N
MW453.85 g/mol
LogP4.58
Rot. Bonds5

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

methyl 3-chloro-5-[(2,3-difluoro-5-phenylphenyl)sulfamoyl]-4-hydroxybenzoate (PubChem CID 146545972) has the molecular formula C20H14ClF2NO5S and a molecular weight of 453.85 g/mol. Its IUPAC name is methyl 3-chloro-5-[(2,3-difluoro-5-phenylphenyl)sulfamoyl]-4-hydroxybenzoate.

Molecular Properties

Compound Namemethyl 3-chloro-5-[(2,3-difluoro-5-phenylphenyl)sulfamoyl]-4-hydroxybenzoate
PubChem CID146545972
Molecular FormulaC20H14ClF2NO5S
Molecular Weight453.85 g/mol
Exact Mass453.02
IUPAC Namemethyl 3-chloro-5-[(2,3-difluoro-5-phenylphenyl)sulfamoyl]-4-hydroxybenzoate
SMILESCOC(=O)c1cc(Cl)c(O)c(S(=O)(=O)Nc2cc(-c3ccccc3)cc(F)c2F)c1
InChIInChI=1S/C20H14ClF2NO5S/c1-29-20(26)13-7-14(21)19(25)17(10-13)30(27,28)24-16-9-12(8-15(22)18(16)23)11-5-3-2-4-6-11/h2-10,24-25H,1H3
InChIKeyGDMDYUZMUSEYQQ-UHFFFAOYSA-N
XLogP4.58
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.85
LogP ≤ 54.58
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-[(2,3-difluoro-5-phenylphenyl)sulfamoyl]-4-hydroxybenzoate?
The IUPAC name of methyl 3-chloro-5-[(2,3-difluoro-5-phenylphenyl)sulfamoyl]-4-hydroxybenzoate (CID 146545972) is methyl 3-chloro-5-[(2,3-difluoro-5-phenylphenyl)sulfamoyl]-4-hydroxybenzoate.
What is the SMILES notation for methyl 3-chloro-5-[(2,3-difluoro-5-phenylphenyl)sulfamoyl]-4-hydroxybenzoate?
The canonical SMILES for methyl 3-chloro-5-[(2,3-difluoro-5-phenylphenyl)sulfamoyl]-4-hydroxybenzoate is COC(=O)c1cc(Cl)c(O)c(S(=O)(=O)Nc2cc(-c3ccccc3)cc(F)c2F)c1.
What is the InChIKey of methyl 3-chloro-5-[(2,3-difluoro-5-phenylphenyl)sulfamoyl]-4-hydroxybenzoate?
The InChIKey is GDMDYUZMUSEYQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClF2NO5S/c1-29-20(26)13-7-14(21)19(25)17(10-13)30(27,28)24-16-9-12(8-15(22)18(16)23)11-5-3-2-4-6-11/h2-10,24-25H,1H3.
What are the key properties of methyl 3-chloro-5-[(2,3-difluoro-5-phenylphenyl)sulfamoyl]-4-hydroxybenzoate?
methyl 3-chloro-5-[(2,3-difluoro-5-phenylphenyl)sulfamoyl]-4-hydroxybenzoate has a molecular weight of 453.85 g/mol, XLogP of 4.58, 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-[(2,3-difluoro-5-phenylphenyl)sulfamoyl]-4-hydroxybenzoate is sourced from PubChem (CID 146545972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).