methyl 3-(1-hydroxypentan-3-ylsulfamoylmethyl)benzoate

C14H21NO5S — CID 115755172

IUPACmethyl 3-(1-hydroxypentan-3-ylsulfamoylmethyl)benzoate
SMILESCCC(CCO)NS(=O)(=O)Cc1cccc(C(=O)OC)c1
InChIInChI=1S/C14H21NO5S/c1-3-13(7-8-16)15-21(18,19)10-11-5-4-6-12(9-11)14(17)20-2/h4-6,9,13,15-16H,3,7-8,10H2,1-2H3
InChIKeyDBTQFSBAYOUYNL-UHFFFAOYSA-N
MW315.39 g/mol
LogP1.05
Rot. Bonds8

About methyl 3-(1-hydroxypentan-3-ylsulfamoylmethyl)benzoate

methyl 3-(1-hydroxypentan-3-ylsulfamoylmethyl)benzoate (PubChem CID 115755172) has the molecular formula C14H21NO5S and a molecular weight of 315.39 g/mol. Its IUPAC name is methyl 3-(1-hydroxypentan-3-ylsulfamoylmethyl)benzoate.

Molecular Properties

Compound Namemethyl 3-(1-hydroxypentan-3-ylsulfamoylmethyl)benzoate
PubChem CID115755172
Molecular FormulaC14H21NO5S
Molecular Weight315.39 g/mol
Exact Mass315.11
IUPAC Namemethyl 3-(1-hydroxypentan-3-ylsulfamoylmethyl)benzoate
SMILESCCC(CCO)NS(=O)(=O)Cc1cccc(C(=O)OC)c1
InChIInChI=1S/C14H21NO5S/c1-3-13(7-8-16)15-21(18,19)10-11-5-4-6-12(9-11)14(17)20-2/h4-6,9,13,15-16H,3,7-8,10H2,1-2H3
InChIKeyDBTQFSBAYOUYNL-UHFFFAOYSA-N
XLogP1.05
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-3-hydroxy-2-[(3-methoxycarbonylphenyl)methylsulfonylamino]propanoic acid
CID 80755909
3-(1-hydroxybutan-2-ylsulfamoylmethyl)benzoic acid
CID 43498960
1-[3-(hydroxymethyl)phenyl]-N-pentan-3-ylmethanesulfonamide
CID 114132230
methyl 3-(tert-butylsulfamoylmethyl)benzoate
CID 62065364
methyl 3-[(2-hydroxy-3-methylbutyl)sulfamoylmethyl]benzoate
CID 115754965
sodium (3-methoxycarbonylphenyl)methanesulfonate
CID 112705013
3-[(1-hydroxy-4-methylpentan-3-yl)sulfamoylmethyl]benzoic acid
CID 106348589
methyl 3-(3-aminopropylsulfamoylmethyl)benzoate
CID 43605718
methyl 3-[(2-amino-2-oxoethoxy)sulfamoylmethyl]benzoate
CID 115992108
methyl 3-(3-azabicyclo[3.1.0]hexan-6-ylsulfamoylmethyl)benzoate
CID 43597483
methyl 3-(piperidin-4-ylsulfamoylmethyl)benzoate;hydrochloride
CID 119960840
methyl 3-[[2-amino-2-(4-propan-2-ylphenyl)ethyl]sulfamoylmethyl]benzoate
CID 119976076

Frequently Asked Questions

What is the IUPAC name of methyl 3-(1-hydroxypentan-3-ylsulfamoylmethyl)benzoate?
The IUPAC name of methyl 3-(1-hydroxypentan-3-ylsulfamoylmethyl)benzoate (CID 115755172) is methyl 3-(1-hydroxypentan-3-ylsulfamoylmethyl)benzoate.
What is the SMILES notation for methyl 3-(1-hydroxypentan-3-ylsulfamoylmethyl)benzoate?
The canonical SMILES for methyl 3-(1-hydroxypentan-3-ylsulfamoylmethyl)benzoate is CCC(CCO)NS(=O)(=O)Cc1cccc(C(=O)OC)c1.
What is the InChIKey of methyl 3-(1-hydroxypentan-3-ylsulfamoylmethyl)benzoate?
The InChIKey is DBTQFSBAYOUYNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO5S/c1-3-13(7-8-16)15-21(18,19)10-11-5-4-6-12(9-11)14(17)20-2/h4-6,9,13,15-16H,3,7-8,10H2,1-2H3.
What are the key properties of methyl 3-(1-hydroxypentan-3-ylsulfamoylmethyl)benzoate?
methyl 3-(1-hydroxypentan-3-ylsulfamoylmethyl)benzoate has a molecular weight of 315.39 g/mol, XLogP of 1.05, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1-hydroxypentan-3-ylsulfamoylmethyl)benzoate is sourced from PubChem (CID 115755172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).