methyl 4-[(4-hydroxy-3-methylbutan-2-yl)sulfamoylmethyl]benzoate

C14H21NO5S — CID 115754806

IUPACmethyl 4-[(4-hydroxy-3-methylbutan-2-yl)sulfamoylmethyl]benzoate
SMILESCOC(=O)c1ccc(CS(=O)(=O)NC(C)C(C)CO)cc1
InChIInChI=1S/C14H21NO5S/c1-10(8-16)11(2)15-21(18,19)9-12-4-6-13(7-5-12)14(17)20-3/h4-7,10-11,15-16H,8-9H2,1-3H3
InChIKeyZPXYDPVKPBYGSK-UHFFFAOYSA-N
MW315.39 g/mol
LogP0.91
Rot. Bonds7

About methyl 4-[(4-hydroxy-3-methylbutan-2-yl)sulfamoylmethyl]benzoate

methyl 4-[(4-hydroxy-3-methylbutan-2-yl)sulfamoylmethyl]benzoate (PubChem CID 115754806) has the molecular formula C14H21NO5S and a molecular weight of 315.39 g/mol. Its IUPAC name is methyl 4-[(4-hydroxy-3-methylbutan-2-yl)sulfamoylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(4-hydroxy-3-methylbutan-2-yl)sulfamoylmethyl]benzoate
PubChem CID115754806
Molecular FormulaC14H21NO5S
Molecular Weight315.39 g/mol
Exact Mass315.11
IUPAC Namemethyl 4-[(4-hydroxy-3-methylbutan-2-yl)sulfamoylmethyl]benzoate
SMILESCOC(=O)c1ccc(CS(=O)(=O)NC(C)C(C)CO)cc1
InChIInChI=1S/C14H21NO5S/c1-10(8-16)11(2)15-21(18,19)9-12-4-6-13(7-5-12)14(17)20-3/h4-7,10-11,15-16H,8-9H2,1-3H3
InChIKeyZPXYDPVKPBYGSK-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 4-[[(2S)-butan-2-yl]sulfamoylmethyl]benzoate
CID 28633793
methyl 4-[[(2R)-2-hydroxypropyl]sulfamoylmethyl]benzoate
CID 83030316
methyl 4-[[(1R)-1-phenylpropyl]sulfamoylmethyl]benzoate
CID 92646992
methyl 4-[[(1R)-1-(3,4-dimethoxyphenyl)ethyl]sulfamoylmethyl]benzoate
CID 92646898
methyl 4-[1-(4-methylphenyl)propylsulfamoylmethyl]benzoate
CID 46771538
methyl 4-[[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]sulfamoylmethyl]benzoate
CID 93486713
4-[(1-hydroxy-3-methylbutan-2-yl)sulfamoylmethyl]benzoic acid
CID 79254320
4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]sulfamoylmethyl]benzoic acid
CID 79253818
methyl 4-(1-hydroxypropan-2-ylsulfamoyl)benzoate
CID 43476805
methyl 4-[(4-chlorophenyl)sulfamoylmethyl]benzoate
CID 92683512
1-(3-cyanophenyl)-N-(4-hydroxy-3-methylbutan-2-yl)methanesulfonamide
CID 115754866
methyl 4-(2-methoxyethylsulfonylmethyl)benzoate
CID 43414320

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-hydroxy-3-methylbutan-2-yl)sulfamoylmethyl]benzoate?
The IUPAC name of methyl 4-[(4-hydroxy-3-methylbutan-2-yl)sulfamoylmethyl]benzoate (CID 115754806) is methyl 4-[(4-hydroxy-3-methylbutan-2-yl)sulfamoylmethyl]benzoate.
What is the SMILES notation for methyl 4-[(4-hydroxy-3-methylbutan-2-yl)sulfamoylmethyl]benzoate?
The canonical SMILES for methyl 4-[(4-hydroxy-3-methylbutan-2-yl)sulfamoylmethyl]benzoate is COC(=O)c1ccc(CS(=O)(=O)NC(C)C(C)CO)cc1.
What is the InChIKey of methyl 4-[(4-hydroxy-3-methylbutan-2-yl)sulfamoylmethyl]benzoate?
The InChIKey is ZPXYDPVKPBYGSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO5S/c1-10(8-16)11(2)15-21(18,19)9-12-4-6-13(7-5-12)14(17)20-3/h4-7,10-11,15-16H,8-9H2,1-3H3.
What are the key properties of methyl 4-[(4-hydroxy-3-methylbutan-2-yl)sulfamoylmethyl]benzoate?
methyl 4-[(4-hydroxy-3-methylbutan-2-yl)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 4-[(4-hydroxy-3-methylbutan-2-yl)sulfamoylmethyl]benzoate is sourced from PubChem (CID 115754806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).