methyl 4-[[2-hydroxy-2-(3-methylthiophen-2-yl)ethyl]sulfamoyl]benzoate

C15H17NO5S2 — CID 71796692

IUPACmethyl 4-[[2-hydroxy-2-(3-methylthiophen-2-yl)ethyl]sulfamoyl]benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)NCC(O)c2sccc2C)cc1
InChIInChI=1S/C15H17NO5S2/c1-10-7-8-22-14(10)13(17)9-16-23(19,20)12-5-3-11(4-6-12)15(18)21-2/h3-8,13,16-17H,9H2,1-2H3
InChIKeyYQMCIHQHNYEAMW-UHFFFAOYSA-N
MW355.44 g/mol
LogP1.86
Rot. Bonds6

About methyl 4-[[2-hydroxy-2-(3-methylthiophen-2-yl)ethyl]sulfamoyl]benzoate

methyl 4-[[2-hydroxy-2-(3-methylthiophen-2-yl)ethyl]sulfamoyl]benzoate (PubChem CID 71796692) has the molecular formula C15H17NO5S2 and a molecular weight of 355.44 g/mol. Its IUPAC name is methyl 4-[[2-hydroxy-2-(3-methylthiophen-2-yl)ethyl]sulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-hydroxy-2-(3-methylthiophen-2-yl)ethyl]sulfamoyl]benzoate
PubChem CID71796692
Molecular FormulaC15H17NO5S2
Molecular Weight355.44 g/mol
Exact Mass355.05
IUPAC Namemethyl 4-[[2-hydroxy-2-(3-methylthiophen-2-yl)ethyl]sulfamoyl]benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)NCC(O)c2sccc2C)cc1
InChIInChI=1S/C15H17NO5S2/c1-10-7-8-22-14(10)13(17)9-16-23(19,20)12-5-3-11(4-6-12)15(18)21-2/h3-8,13,16-17H,9H2,1-2H3
InChIKeyYQMCIHQHNYEAMW-UHFFFAOYSA-N
XLogP1.86
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-hydroxy-2-(3-methylthiophen-2-yl)ethyl]sulfamoyl]benzoate?
The IUPAC name of methyl 4-[[2-hydroxy-2-(3-methylthiophen-2-yl)ethyl]sulfamoyl]benzoate (CID 71796692) is methyl 4-[[2-hydroxy-2-(3-methylthiophen-2-yl)ethyl]sulfamoyl]benzoate.
What is the SMILES notation for methyl 4-[[2-hydroxy-2-(3-methylthiophen-2-yl)ethyl]sulfamoyl]benzoate?
The canonical SMILES for methyl 4-[[2-hydroxy-2-(3-methylthiophen-2-yl)ethyl]sulfamoyl]benzoate is COC(=O)c1ccc(S(=O)(=O)NCC(O)c2sccc2C)cc1.
What is the InChIKey of methyl 4-[[2-hydroxy-2-(3-methylthiophen-2-yl)ethyl]sulfamoyl]benzoate?
The InChIKey is YQMCIHQHNYEAMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO5S2/c1-10-7-8-22-14(10)13(17)9-16-23(19,20)12-5-3-11(4-6-12)15(18)21-2/h3-8,13,16-17H,9H2,1-2H3.
What are the key properties of methyl 4-[[2-hydroxy-2-(3-methylthiophen-2-yl)ethyl]sulfamoyl]benzoate?
methyl 4-[[2-hydroxy-2-(3-methylthiophen-2-yl)ethyl]sulfamoyl]benzoate has a molecular weight of 355.44 g/mol, XLogP of 1.86, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-hydroxy-2-(3-methylthiophen-2-yl)ethyl]sulfamoyl]benzoate is sourced from PubChem (CID 71796692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).