methyl 3-(3-hydroxybutylsulfamoyl)benzoate

C12H17NO5S — CID 64913335

IUPACmethyl 3-(3-hydroxybutylsulfamoyl)benzoate
SMILESCOC(=O)c1cccc(S(=O)(=O)NCCC(C)O)c1
InChIInChI=1S/C12H17NO5S/c1-9(14)6-7-13-19(16,17)11-5-3-4-10(8-11)12(15)18-2/h3-5,8-9,13-14H,6-7H2,1-2H3
InChIKeyWERKTOTYVNMEPL-UHFFFAOYSA-N
MW287.34 g/mol
LogP0.52
Rot. Bonds6

About methyl 3-(3-hydroxybutylsulfamoyl)benzoate

methyl 3-(3-hydroxybutylsulfamoyl)benzoate (PubChem CID 64913335) has the molecular formula C12H17NO5S and a molecular weight of 287.34 g/mol. Its IUPAC name is methyl 3-(3-hydroxybutylsulfamoyl)benzoate.

Molecular Properties

Compound Namemethyl 3-(3-hydroxybutylsulfamoyl)benzoate
PubChem CID64913335
Molecular FormulaC12H17NO5S
Molecular Weight287.34 g/mol
Exact Mass287.08
IUPAC Namemethyl 3-(3-hydroxybutylsulfamoyl)benzoate
SMILESCOC(=O)c1cccc(S(=O)(=O)NCCC(C)O)c1
InChIInChI=1S/C12H17NO5S/c1-9(14)6-7-13-19(16,17)11-5-3-4-10(8-11)12(15)18-2/h3-5,8-9,13-14H,6-7H2,1-2H3
InChIKeyWERKTOTYVNMEPL-UHFFFAOYSA-N
XLogP0.52
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-hydroxy-4-[(3-methoxycarbonylphenyl)sulfonylamino]butanoic acid
CID 104933997
3-[(3-methoxycarbonylphenyl)sulfonylamino]propanoic acid
CID 43093020
methyl 3-[3-(methylamino)propylsulfamoyl]benzoate
CID 43605987
methyl 3-[[(E)-pent-3-enyl]sulfamoyl]benzoate
CID 115628671
methyl 3-(2-phenoxyethylsulfamoyl)benzoate
CID 35609145
methyl 3-(prop-2-enylsulfamoyl)benzoate
CID 60624016
methyl 3-(2-methylprop-2-enylsulfamoyl)benzoate
CID 114616574
methyl 3-[3-(3-propan-2-yloxyphenyl)propylsulfamoyl]benzoate
CID 100759392
sodium methyl 3-[(3-methoxycarbonylphenyl)sulfonylsulfamoyl]benzoate
CID 21124986
methyl 3-[2-(2-methoxyphenoxy)ethylsulfamoyl]benzoate
CID 100552162
methyl 3-[2-(N-methylanilino)ethylsulfamoyl]benzoate
CID 94612911
methyl 3-[2-(3-methoxyphenoxy)ethylsulfamoyl]benzoate
CID 34111692

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-hydroxybutylsulfamoyl)benzoate?
The IUPAC name of methyl 3-(3-hydroxybutylsulfamoyl)benzoate (CID 64913335) is methyl 3-(3-hydroxybutylsulfamoyl)benzoate.
What is the SMILES notation for methyl 3-(3-hydroxybutylsulfamoyl)benzoate?
The canonical SMILES for methyl 3-(3-hydroxybutylsulfamoyl)benzoate is COC(=O)c1cccc(S(=O)(=O)NCCC(C)O)c1.
What is the InChIKey of methyl 3-(3-hydroxybutylsulfamoyl)benzoate?
The InChIKey is WERKTOTYVNMEPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO5S/c1-9(14)6-7-13-19(16,17)11-5-3-4-10(8-11)12(15)18-2/h3-5,8-9,13-14H,6-7H2,1-2H3.
What are the key properties of methyl 3-(3-hydroxybutylsulfamoyl)benzoate?
methyl 3-(3-hydroxybutylsulfamoyl)benzoate has a molecular weight of 287.34 g/mol, XLogP of 0.52, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-hydroxybutylsulfamoyl)benzoate is sourced from PubChem (CID 64913335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).