methyl 2-[(1-hydroxy-4-methylpentan-2-yl)sulfamoyl]benzoate

C14H21NO5S — CID 61247386

IUPACmethyl 2-[(1-hydroxy-4-methylpentan-2-yl)sulfamoyl]benzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)NC(CO)CC(C)C
InChIInChI=1S/C14H21NO5S/c1-10(2)8-11(9-16)15-21(18,19)13-7-5-4-6-12(13)14(17)20-3/h4-7,10-11,15-16H,8-9H2,1-3H3
InChIKeyIAMPBMUKUHPXKU-UHFFFAOYSA-N
MW315.39 g/mol
LogP1.16
Rot. Bonds7

About methyl 2-[(1-hydroxy-4-methylpentan-2-yl)sulfamoyl]benzoate

methyl 2-[(1-hydroxy-4-methylpentan-2-yl)sulfamoyl]benzoate (PubChem CID 61247386) has the molecular formula C14H21NO5S and a molecular weight of 315.39 g/mol. Its IUPAC name is methyl 2-[(1-hydroxy-4-methylpentan-2-yl)sulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[(1-hydroxy-4-methylpentan-2-yl)sulfamoyl]benzoate
PubChem CID61247386
Molecular FormulaC14H21NO5S
Molecular Weight315.39 g/mol
Exact Mass315.11
IUPAC Namemethyl 2-[(1-hydroxy-4-methylpentan-2-yl)sulfamoyl]benzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)NC(CO)CC(C)C
InChIInChI=1S/C14H21NO5S/c1-10(2)8-11(9-16)15-21(18,19)13-7-5-4-6-12(13)14(17)20-3/h4-7,10-11,15-16H,8-9H2,1-3H3
InChIKeyIAMPBMUKUHPXKU-UHFFFAOYSA-N
XLogP1.16
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 ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[(1-amino-4-methylpentan-2-yl)sulfamoyl]-2-methylbenzoate
CID 119983230
methyl 2-[(2-hydroxy-1-phenylethyl)sulfamoyl]benzoate
CID 3447772
methyl 2-(hexan-3-ylsulfamoyl)benzoate
CID 103833550
methyl 2-(pentan-2-ylsulfamoyl)benzoate
CID 3778336
(2R)-4-hydroxy-2-[(2-methoxycarbonylphenyl)sulfonylamino]butanoic acid
CID 104933807
methyl 2-(pent-4-en-2-ylsulfamoyl)benzoate
CID 103833670
methyl 5-bromo-4-[(1-hydroxy-4-methylpentan-2-yl)sulfamoyl]thiophene-2-carboxylate
CID 61247521
methyl 2-(2-propan-2-yloxyethylsulfamoyl)benzoate
CID 104600714
dimethyl benzene-1,2-dicarboxylate;propane-1,2-diol
CID 70524314
methyl 2-[[(1R)-1-cyclopentylethyl]sulfamoyl]benzoate
CID 102920550
methyl 2-[[(1S)-1-cyclopentylethyl]sulfamoyl]benzoate
CID 102920549
methyl 2-(4-ethylsulfanylbutan-2-ylsulfamoyl)benzoate
CID 103836477

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1-hydroxy-4-methylpentan-2-yl)sulfamoyl]benzoate?
The IUPAC name of methyl 2-[(1-hydroxy-4-methylpentan-2-yl)sulfamoyl]benzoate (CID 61247386) is methyl 2-[(1-hydroxy-4-methylpentan-2-yl)sulfamoyl]benzoate.
What is the SMILES notation for methyl 2-[(1-hydroxy-4-methylpentan-2-yl)sulfamoyl]benzoate?
The canonical SMILES for methyl 2-[(1-hydroxy-4-methylpentan-2-yl)sulfamoyl]benzoate is COC(=O)c1ccccc1S(=O)(=O)NC(CO)CC(C)C.
What is the InChIKey of methyl 2-[(1-hydroxy-4-methylpentan-2-yl)sulfamoyl]benzoate?
The InChIKey is IAMPBMUKUHPXKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO5S/c1-10(2)8-11(9-16)15-21(18,19)13-7-5-4-6-12(13)14(17)20-3/h4-7,10-11,15-16H,8-9H2,1-3H3.
What are the key properties of methyl 2-[(1-hydroxy-4-methylpentan-2-yl)sulfamoyl]benzoate?
methyl 2-[(1-hydroxy-4-methylpentan-2-yl)sulfamoyl]benzoate has a molecular weight of 315.39 g/mol, XLogP of 1.16, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1-hydroxy-4-methylpentan-2-yl)sulfamoyl]benzoate is sourced from PubChem (CID 61247386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).