methyl 3-[(2-hydroxy-3-methylbutyl)sulfamoylmethyl]benzoate

C14H21NO5S — CID 115754965

IUPACmethyl 3-[(2-hydroxy-3-methylbutyl)sulfamoylmethyl]benzoate
SMILESCOC(=O)c1cccc(CS(=O)(=O)NCC(O)C(C)C)c1
InChIInChI=1S/C14H21NO5S/c1-10(2)13(16)8-15-21(18,19)9-11-5-4-6-12(7-11)14(17)20-3/h4-7,10,13,15-16H,8-9H2,1-3H3
InChIKeyOFEMHAOVLVIJIZ-UHFFFAOYSA-N
MW315.39 g/mol
LogP0.91
Rot. Bonds7

About methyl 3-[(2-hydroxy-3-methylbutyl)sulfamoylmethyl]benzoate

methyl 3-[(2-hydroxy-3-methylbutyl)sulfamoylmethyl]benzoate (PubChem CID 115754965) has the molecular formula C14H21NO5S and a molecular weight of 315.39 g/mol. Its IUPAC name is methyl 3-[(2-hydroxy-3-methylbutyl)sulfamoylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[(2-hydroxy-3-methylbutyl)sulfamoylmethyl]benzoate
PubChem CID115754965
Molecular FormulaC14H21NO5S
Molecular Weight315.39 g/mol
Exact Mass315.11
IUPAC Namemethyl 3-[(2-hydroxy-3-methylbutyl)sulfamoylmethyl]benzoate
SMILESCOC(=O)c1cccc(CS(=O)(=O)NCC(O)C(C)C)c1
InChIInChI=1S/C14H21NO5S/c1-10(2)13(16)8-15-21(18,19)9-11-5-4-6-12(7-11)14(17)20-3/h4-7,10,13,15-16H,8-9H2,1-3H3
InChIKeyOFEMHAOVLVIJIZ-UHFFFAOYSA-N
XLogP0.91
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[[2-amino-2-(4-propan-2-ylphenyl)ethyl]sulfamoylmethyl]benzoate
CID 119976076
methyl 3-(tert-butylsulfamoylmethyl)benzoate
CID 62065364
1-(3-cyanophenyl)-N-(2-hydroxy-3-methylbutyl)methanesulfonamide
CID 115755079
methyl 3-(3-aminopropylsulfamoylmethyl)benzoate
CID 43605718
(2R)-3-hydroxy-2-[(3-methoxycarbonylphenyl)methylsulfonylamino]propanoic acid
CID 80755909
methyl 3-[(2-amino-2-oxoethoxy)sulfamoylmethyl]benzoate
CID 115992108
methyl 4-[[(2R)-2-hydroxypropyl]sulfamoylmethyl]benzoate
CID 83030316
sodium (3-methoxycarbonylphenyl)methanesulfonate
CID 112705013
methyl 3-(1-hydroxypentan-3-ylsulfamoylmethyl)benzoate
CID 115755172
methyl 3-(2-piperazin-1-ylethylsulfamoylmethyl)benzoate
CID 119966716
methyl 3-(piperidin-4-ylsulfamoylmethyl)benzoate;hydrochloride
CID 119960840
methyl 3-[[2-[4-fluoro-2,6-di(propan-2-yl)phenyl]acetyl]sulfamoylmethyl]benzoate
CID 164820756

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-hydroxy-3-methylbutyl)sulfamoylmethyl]benzoate?
The IUPAC name of methyl 3-[(2-hydroxy-3-methylbutyl)sulfamoylmethyl]benzoate (CID 115754965) is methyl 3-[(2-hydroxy-3-methylbutyl)sulfamoylmethyl]benzoate.
What is the SMILES notation for methyl 3-[(2-hydroxy-3-methylbutyl)sulfamoylmethyl]benzoate?
The canonical SMILES for methyl 3-[(2-hydroxy-3-methylbutyl)sulfamoylmethyl]benzoate is COC(=O)c1cccc(CS(=O)(=O)NCC(O)C(C)C)c1.
What is the InChIKey of methyl 3-[(2-hydroxy-3-methylbutyl)sulfamoylmethyl]benzoate?
The InChIKey is OFEMHAOVLVIJIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO5S/c1-10(2)13(16)8-15-21(18,19)9-11-5-4-6-12(7-11)14(17)20-3/h4-7,10,13,15-16H,8-9H2,1-3H3.
What are the key properties of methyl 3-[(2-hydroxy-3-methylbutyl)sulfamoylmethyl]benzoate?
methyl 3-[(2-hydroxy-3-methylbutyl)sulfamoylmethyl]benzoate has a molecular weight of 315.39 g/mol, XLogP of 0.91, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-hydroxy-3-methylbutyl)sulfamoylmethyl]benzoate is sourced from PubChem (CID 115754965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).