methyl 4-[[(2R)-2-hydroxypropyl]sulfamoylmethyl]benzoate

C12H17NO5S — CID 83030316

IUPACmethyl 4-[[(2R)-2-hydroxypropyl]sulfamoylmethyl]benzoate
SMILESCOC(=O)c1ccc(CS(=O)(=O)NC[C@@H](C)O)cc1
InChIInChI=1S/C12H17NO5S/c1-9(14)7-13-19(16,17)8-10-3-5-11(6-4-10)12(15)18-2/h3-6,9,13-14H,7-8H2,1-2H3/t9-/m1/s1
InChIKeyALFYRDXODCIIKK-SECBINFHSA-N
MW287.34 g/mol
LogP0.27
Rot. Bonds6

About methyl 4-[[(2R)-2-hydroxypropyl]sulfamoylmethyl]benzoate

methyl 4-[[(2R)-2-hydroxypropyl]sulfamoylmethyl]benzoate (PubChem CID 83030316) has the molecular formula C12H17NO5S and a molecular weight of 287.34 g/mol. Its IUPAC name is methyl 4-[[(2R)-2-hydroxypropyl]sulfamoylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(2R)-2-hydroxypropyl]sulfamoylmethyl]benzoate
PubChem CID83030316
Molecular FormulaC12H17NO5S
Molecular Weight287.34 g/mol
Exact Mass287.08
IUPAC Namemethyl 4-[[(2R)-2-hydroxypropyl]sulfamoylmethyl]benzoate
SMILESCOC(=O)c1ccc(CS(=O)(=O)NC[C@@H](C)O)cc1
InChIInChI=1S/C12H17NO5S/c1-9(14)7-13-19(16,17)8-10-3-5-11(6-4-10)12(15)18-2/h3-6,9,13-14H,7-8H2,1-2H3/t9-/m1/s1
InChIKeyALFYRDXODCIIKK-SECBINFHSA-N
XLogP0.27
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(2-hydroxypropylsulfamoylmethyl)benzoic acid
CID 43499045
1-(4-fluorophenyl)-N-(2-hydroxypropyl)methanesulfonamide
CID 43502310
methyl 4-[[(2S)-butan-2-yl]sulfamoylmethyl]benzoate
CID 28633793
methyl 4-[(4-hydroxy-3-methylbutan-2-yl)sulfamoylmethyl]benzoate
CID 115754806
methyl 3-[(2-hydroxy-3-methylbutyl)sulfamoylmethyl]benzoate
CID 115754965
methyl 4-(naphthalen-1-ylmethylsulfamoylmethyl)benzoate
CID 95045239
methyl 4-[(4-chlorophenyl)sulfamoylmethyl]benzoate
CID 92683512
methyl 4-(2-methoxyethylsulfonylmethyl)benzoate
CID 43414320
methyl 4-[[(1R)-1-(3,4-dimethoxyphenyl)ethyl]sulfamoylmethyl]benzoate
CID 92646898
methyl 4-(benzylsulfonylamino)benzoate
CID 743645
methyl 4-[[(1R)-1-phenylpropyl]sulfamoylmethyl]benzoate
CID 92646992
methyl 4-[(2-aminocyclopropyl)sulfamoylmethyl]benzoate
CID 43597111

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(2R)-2-hydroxypropyl]sulfamoylmethyl]benzoate?
The IUPAC name of methyl 4-[[(2R)-2-hydroxypropyl]sulfamoylmethyl]benzoate (CID 83030316) is methyl 4-[[(2R)-2-hydroxypropyl]sulfamoylmethyl]benzoate.
What is the SMILES notation for methyl 4-[[(2R)-2-hydroxypropyl]sulfamoylmethyl]benzoate?
The canonical SMILES for methyl 4-[[(2R)-2-hydroxypropyl]sulfamoylmethyl]benzoate is COC(=O)c1ccc(CS(=O)(=O)NC[C@@H](C)O)cc1.
What is the InChIKey of methyl 4-[[(2R)-2-hydroxypropyl]sulfamoylmethyl]benzoate?
The InChIKey is ALFYRDXODCIIKK-SECBINFHSA-N. The full InChI is InChI=1S/C12H17NO5S/c1-9(14)7-13-19(16,17)8-10-3-5-11(6-4-10)12(15)18-2/h3-6,9,13-14H,7-8H2,1-2H3/t9-/m1/s1.
What are the key properties of methyl 4-[[(2R)-2-hydroxypropyl]sulfamoylmethyl]benzoate?
methyl 4-[[(2R)-2-hydroxypropyl]sulfamoylmethyl]benzoate has a molecular weight of 287.34 g/mol, XLogP of 0.27, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(2R)-2-hydroxypropyl]sulfamoylmethyl]benzoate is sourced from PubChem (CID 83030316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).