methyl 4-[(2-hydroxy-4-methylpentyl)sulfamoyl]benzoate

C14H21NO5S — CID 103834428

IUPACmethyl 4-[(2-hydroxy-4-methylpentyl)sulfamoyl]benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)NCC(O)CC(C)C)cc1
InChIInChI=1S/C14H21NO5S/c1-10(2)8-12(16)9-15-21(18,19)13-6-4-11(5-7-13)14(17)20-3/h4-7,10,12,15-16H,8-9H2,1-3H3
InChIKeyOQDBLBSHTPUEJU-UHFFFAOYSA-N
MW315.39 g/mol
LogP1.16
Rot. Bonds7

About methyl 4-[(2-hydroxy-4-methylpentyl)sulfamoyl]benzoate

methyl 4-[(2-hydroxy-4-methylpentyl)sulfamoyl]benzoate (PubChem CID 103834428) has the molecular formula C14H21NO5S and a molecular weight of 315.39 g/mol. Its IUPAC name is methyl 4-[(2-hydroxy-4-methylpentyl)sulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2-hydroxy-4-methylpentyl)sulfamoyl]benzoate
PubChem CID103834428
Molecular FormulaC14H21NO5S
Molecular Weight315.39 g/mol
Exact Mass315.11
IUPAC Namemethyl 4-[(2-hydroxy-4-methylpentyl)sulfamoyl]benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)NCC(O)CC(C)C)cc1
InChIInChI=1S/C14H21NO5S/c1-10(2)8-12(16)9-15-21(18,19)13-6-4-11(5-7-13)14(17)20-3/h4-7,10,12,15-16H,8-9H2,1-3H3
InChIKeyOQDBLBSHTPUEJU-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

4-[(2-hydroxy-4-methylpentyl)sulfamoyl]benzamide
CID 103834407
4-amino-N-(2-hydroxy-4-methylpentyl)benzenesulfonamide
CID 113431244
methyl 4-[[2-methyl-3-(methylamino)propyl]sulfamoyl]benzoate
CID 115302902
2-[(4-methoxycarbonylphenyl)sulfonylamino]-4-methylpentanoic acid
CID 119142039
ethyl 4-(2-hydroxypentylsulfamoyl)benzoate
CID 115754497
4-amino-N-(2-hydroxy-4-methylpentyl)-3-methoxybenzenesulfonamide
CID 107150845
methyl 4-(2-methylpropoxysulfamoyl)benzoate
CID 82715916
4-[(4-methoxycarbonylphenyl)sulfonylamino]-2-methylbutanoic acid
CID 80537799
methyl 4-(butan-2-ylsulfamoyl)benzoate
CID 60681168
4-(2-methylpropylsulfamoyl)benzoic acid
CID 611819
methyl 4-[(2-hydroxy-2-methylpropyl)sulfamoyl]benzoate
CID 65113818
4-acetyl-N-(2,2-dimethoxyethyl)benzenesulfonamide
CID 60643280

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-hydroxy-4-methylpentyl)sulfamoyl]benzoate?
The IUPAC name of methyl 4-[(2-hydroxy-4-methylpentyl)sulfamoyl]benzoate (CID 103834428) is methyl 4-[(2-hydroxy-4-methylpentyl)sulfamoyl]benzoate.
What is the SMILES notation for methyl 4-[(2-hydroxy-4-methylpentyl)sulfamoyl]benzoate?
The canonical SMILES for methyl 4-[(2-hydroxy-4-methylpentyl)sulfamoyl]benzoate is COC(=O)c1ccc(S(=O)(=O)NCC(O)CC(C)C)cc1.
What is the InChIKey of methyl 4-[(2-hydroxy-4-methylpentyl)sulfamoyl]benzoate?
The InChIKey is OQDBLBSHTPUEJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO5S/c1-10(2)8-12(16)9-15-21(18,19)13-6-4-11(5-7-13)14(17)20-3/h4-7,10,12,15-16H,8-9H2,1-3H3.
What are the key properties of methyl 4-[(2-hydroxy-4-methylpentyl)sulfamoyl]benzoate?
methyl 4-[(2-hydroxy-4-methylpentyl)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 4-[(2-hydroxy-4-methylpentyl)sulfamoyl]benzoate is sourced from PubChem (CID 103834428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).