methyl 4-[(2-hydroxy-2-thiophen-2-ylpropyl)sulfamoyl]benzoate

C15H17NO5S2 — CID 71796921

IUPACmethyl 4-[(2-hydroxy-2-thiophen-2-ylpropyl)sulfamoyl]benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)NCC(C)(O)c2cccs2)cc1
InChIInChI=1S/C15H17NO5S2/c1-15(18,13-4-3-9-22-13)10-16-23(19,20)12-7-5-11(6-8-12)14(17)21-2/h3-9,16,18H,10H2,1-2H3
InChIKeyMRJCZXSRPBHUOP-UHFFFAOYSA-N
MW355.44 g/mol
LogP1.72
Rot. Bonds6

About methyl 4-[(2-hydroxy-2-thiophen-2-ylpropyl)sulfamoyl]benzoate

methyl 4-[(2-hydroxy-2-thiophen-2-ylpropyl)sulfamoyl]benzoate (PubChem CID 71796921) has the molecular formula C15H17NO5S2 and a molecular weight of 355.44 g/mol. Its IUPAC name is methyl 4-[(2-hydroxy-2-thiophen-2-ylpropyl)sulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2-hydroxy-2-thiophen-2-ylpropyl)sulfamoyl]benzoate
PubChem CID71796921
Molecular FormulaC15H17NO5S2
Molecular Weight355.44 g/mol
Exact Mass355.05
IUPAC Namemethyl 4-[(2-hydroxy-2-thiophen-2-ylpropyl)sulfamoyl]benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)NCC(C)(O)c2cccs2)cc1
InChIInChI=1S/C15H17NO5S2/c1-15(18,13-4-3-9-22-13)10-16-23(19,20)12-7-5-11(6-8-12)14(17)21-2/h3-9,16,18H,10H2,1-2H3
InChIKeyMRJCZXSRPBHUOP-UHFFFAOYSA-N
XLogP1.72
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 ≤ 51.72
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-thiophen-2-ylpropyl)sulfamoyl]benzoate?
The IUPAC name of methyl 4-[(2-hydroxy-2-thiophen-2-ylpropyl)sulfamoyl]benzoate (CID 71796921) is methyl 4-[(2-hydroxy-2-thiophen-2-ylpropyl)sulfamoyl]benzoate.
What is the SMILES notation for methyl 4-[(2-hydroxy-2-thiophen-2-ylpropyl)sulfamoyl]benzoate?
The canonical SMILES for methyl 4-[(2-hydroxy-2-thiophen-2-ylpropyl)sulfamoyl]benzoate is COC(=O)c1ccc(S(=O)(=O)NCC(C)(O)c2cccs2)cc1.
What is the InChIKey of methyl 4-[(2-hydroxy-2-thiophen-2-ylpropyl)sulfamoyl]benzoate?
The InChIKey is MRJCZXSRPBHUOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO5S2/c1-15(18,13-4-3-9-22-13)10-16-23(19,20)12-7-5-11(6-8-12)14(17)21-2/h3-9,16,18H,10H2,1-2H3.
What are the key properties of methyl 4-[(2-hydroxy-2-thiophen-2-ylpropyl)sulfamoyl]benzoate?
methyl 4-[(2-hydroxy-2-thiophen-2-ylpropyl)sulfamoyl]benzoate has a molecular weight of 355.44 g/mol, XLogP of 1.72, 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-thiophen-2-ylpropyl)sulfamoyl]benzoate is sourced from PubChem (CID 71796921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).