methyl 4-(4-hydroxybutylsulfamoyl)benzoate

C12H17NO5S — CID 106844012

IUPACmethyl 4-(4-hydroxybutylsulfamoyl)benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)NCCCCO)cc1
InChIInChI=1S/C12H17NO5S/c1-18-12(15)10-4-6-11(7-5-10)19(16,17)13-8-2-3-9-14/h4-7,13-14H,2-3,8-9H2,1H3
InChIKeyHVULVMRCSAIPDJ-UHFFFAOYSA-N
MW287.34 g/mol
LogP0.52
Rot. Bonds7

About methyl 4-(4-hydroxybutylsulfamoyl)benzoate

methyl 4-(4-hydroxybutylsulfamoyl)benzoate (PubChem CID 106844012) has the molecular formula C12H17NO5S and a molecular weight of 287.34 g/mol. Its IUPAC name is methyl 4-(4-hydroxybutylsulfamoyl)benzoate.

Molecular Properties

Compound Namemethyl 4-(4-hydroxybutylsulfamoyl)benzoate
PubChem CID106844012
Molecular FormulaC12H17NO5S
Molecular Weight287.34 g/mol
Exact Mass287.08
IUPAC Namemethyl 4-(4-hydroxybutylsulfamoyl)benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)NCCCCO)cc1
InChIInChI=1S/C12H17NO5S/c1-18-12(15)10-4-6-11(7-5-10)19(16,17)13-8-2-3-9-14/h4-7,13-14H,2-3,8-9H2,1H3
InChIKeyHVULVMRCSAIPDJ-UHFFFAOYSA-N
XLogP0.52
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[2-(3-hydroxypropylsulfanyl)ethylsulfamoyl]benzoate
CID 103834885
4-(5-hydroxypentylsulfamoyl)benzamide
CID 107319438
methyl 4-(2-chloroprop-2-enylsulfamoyl)benzoate
CID 115638561
4-[(4-methoxycarbonylphenyl)sulfonylamino]-2-methylbutanoic acid
CID 80537799
methyl 4-[(2-ethoxy-2-oxoethyl)sulfamoyl]benzoate
CID 60817086
4-amino-N-(5-hydroxypentyl)benzenesulfonamide
CID 107316374
[4-[4-(4-hydroxybutylsulfamoyl)phenyl]phenyl] acetate
CID 11552296
methyl 4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfamoyl]benzoate
CID 21348248
methyl 4-[(2-hydroxy-2-methylpropyl)sulfamoyl]benzoate
CID 65113818
4-N-(3-hydroxypropyl)-1-N-methylbenzene-1,4-disulfonamide
CID 43501515
4-(2-hydroxyethylsulfamoyl)benzoic acid
CID 15944537
methyl 4-(3-indol-1-ylpropylsulfamoyl)benzoate
CID 47013165

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-hydroxybutylsulfamoyl)benzoate?
The IUPAC name of methyl 4-(4-hydroxybutylsulfamoyl)benzoate (CID 106844012) is methyl 4-(4-hydroxybutylsulfamoyl)benzoate.
What is the SMILES notation for methyl 4-(4-hydroxybutylsulfamoyl)benzoate?
The canonical SMILES for methyl 4-(4-hydroxybutylsulfamoyl)benzoate is COC(=O)c1ccc(S(=O)(=O)NCCCCO)cc1.
What is the InChIKey of methyl 4-(4-hydroxybutylsulfamoyl)benzoate?
The InChIKey is HVULVMRCSAIPDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO5S/c1-18-12(15)10-4-6-11(7-5-10)19(16,17)13-8-2-3-9-14/h4-7,13-14H,2-3,8-9H2,1H3.
What are the key properties of methyl 4-(4-hydroxybutylsulfamoyl)benzoate?
methyl 4-(4-hydroxybutylsulfamoyl)benzoate has a molecular weight of 287.34 g/mol, XLogP of 0.52, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-hydroxybutylsulfamoyl)benzoate is sourced from PubChem (CID 106844012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).