methyl 3-[[(2-hydroxy-2-methylpropyl)-methylsulfamoyl]methyl]benzoate

C14H21NO5S — CID 79378388

IUPACmethyl 3-[[(2-hydroxy-2-methylpropyl)-methylsulfamoyl]methyl]benzoate
SMILESCOC(=O)c1cccc(CS(=O)(=O)N(C)CC(C)(C)O)c1
InChIInChI=1S/C14H21NO5S/c1-14(2,17)10-15(3)21(18,19)9-11-6-5-7-12(8-11)13(16)20-4/h5-8,17H,9-10H2,1-4H3
InChIKeyZVUMLUJBKSJOOR-UHFFFAOYSA-N
MW315.39 g/mol
LogP1.01
Rot. Bonds6

About methyl 3-[[(2-hydroxy-2-methylpropyl)-methylsulfamoyl]methyl]benzoate

methyl 3-[[(2-hydroxy-2-methylpropyl)-methylsulfamoyl]methyl]benzoate (PubChem CID 79378388) has the molecular formula C14H21NO5S and a molecular weight of 315.39 g/mol. Its IUPAC name is methyl 3-[[(2-hydroxy-2-methylpropyl)-methylsulfamoyl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[(2-hydroxy-2-methylpropyl)-methylsulfamoyl]methyl]benzoate
PubChem CID79378388
Molecular FormulaC14H21NO5S
Molecular Weight315.39 g/mol
Exact Mass315.11
IUPAC Namemethyl 3-[[(2-hydroxy-2-methylpropyl)-methylsulfamoyl]methyl]benzoate
SMILESCOC(=O)c1cccc(CS(=O)(=O)N(C)CC(C)(C)O)c1
InChIInChI=1S/C14H21NO5S/c1-14(2,17)10-15(3)21(18,19)9-11-6-5-7-12(8-11)13(16)20-4/h5-8,17H,9-10H2,1-4H3
InChIKeyZVUMLUJBKSJOOR-UHFFFAOYSA-N
XLogP1.01
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3-methoxycarbonylphenyl)methylsulfonyl-methylamino]acetic acid
CID 43362298
methyl 3-(tert-butylsulfamoylmethyl)benzoate
CID 62065364
sodium (3-methoxycarbonylphenyl)methanesulfonate
CID 112705013
methyl 3-[ethyl-(2-hydroxy-2-methylpropyl)sulfamoyl]benzoate
CID 79378658
methyl 3-[[2-hydroxyethyl(prop-2-enyl)sulfamoyl]methyl]benzoate
CID 115754620
methyl 4-amino-2-[(2-hydroxy-2-methylpropyl)-methylsulfamoyl]benzoate
CID 102931370
methyl 3-(3-aminopropylsulfamoylmethyl)benzoate
CID 43605718
methyl 3-propylbenzoate
CID 12861009
(2R)-3-hydroxy-2-[(3-methoxycarbonylphenyl)methylsulfonylamino]propanoic acid
CID 80755909
methyl 3-[(2-amino-2-oxoethoxy)sulfamoylmethyl]benzoate
CID 115992108
methyl 3-[(2-hydroxy-3-methylbutyl)sulfamoylmethyl]benzoate
CID 115754965
methyl 3-[[piperidin-4-yl(propyl)sulfamoyl]methyl]benzoate;hydrochloride
CID 119994180

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(2-hydroxy-2-methylpropyl)-methylsulfamoyl]methyl]benzoate?
The IUPAC name of methyl 3-[[(2-hydroxy-2-methylpropyl)-methylsulfamoyl]methyl]benzoate (CID 79378388) is methyl 3-[[(2-hydroxy-2-methylpropyl)-methylsulfamoyl]methyl]benzoate.
What is the SMILES notation for methyl 3-[[(2-hydroxy-2-methylpropyl)-methylsulfamoyl]methyl]benzoate?
The canonical SMILES for methyl 3-[[(2-hydroxy-2-methylpropyl)-methylsulfamoyl]methyl]benzoate is COC(=O)c1cccc(CS(=O)(=O)N(C)CC(C)(C)O)c1.
What is the InChIKey of methyl 3-[[(2-hydroxy-2-methylpropyl)-methylsulfamoyl]methyl]benzoate?
The InChIKey is ZVUMLUJBKSJOOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO5S/c1-14(2,17)10-15(3)21(18,19)9-11-6-5-7-12(8-11)13(16)20-4/h5-8,17H,9-10H2,1-4H3.
What are the key properties of methyl 3-[[(2-hydroxy-2-methylpropyl)-methylsulfamoyl]methyl]benzoate?
methyl 3-[[(2-hydroxy-2-methylpropyl)-methylsulfamoyl]methyl]benzoate has a molecular weight of 315.39 g/mol, XLogP of 1.01, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(2-hydroxy-2-methylpropyl)-methylsulfamoyl]methyl]benzoate is sourced from PubChem (CID 79378388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).