4-(3-hydroxybutylsulfamoyl)-3-methoxybenzoic acid

C12H17NO6S — CID 102695016

IUPAC4-(3-hydroxybutylsulfamoyl)-3-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1S(=O)(=O)NCCC(C)O
InChIInChI=1S/C12H17NO6S/c1-8(14)5-6-13-20(17,18)11-4-3-9(12(15)16)7-10(11)19-2/h3-4,7-8,13-14H,5-6H2,1-2H3,(H,15,16)
InChIKeyVDFWCQOSXWCOBW-UHFFFAOYSA-N
MW303.34 g/mol
LogP0.44
Rot. Bonds7

About 4-(3-hydroxybutylsulfamoyl)-3-methoxybenzoic acid

4-(3-hydroxybutylsulfamoyl)-3-methoxybenzoic acid (PubChem CID 102695016) has the molecular formula C12H17NO6S and a molecular weight of 303.34 g/mol. Its IUPAC name is 4-(3-hydroxybutylsulfamoyl)-3-methoxybenzoic acid.

Molecular Properties

Compound Name4-(3-hydroxybutylsulfamoyl)-3-methoxybenzoic acid
PubChem CID102695016
Molecular FormulaC12H17NO6S
Molecular Weight303.34 g/mol
Exact Mass303.08
IUPAC Name4-(3-hydroxybutylsulfamoyl)-3-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1S(=O)(=O)NCCC(C)O
InChIInChI=1S/C12H17NO6S/c1-8(14)5-6-13-20(17,18)11-4-3-9(12(15)16)7-10(11)19-2/h3-4,7-8,13-14H,5-6H2,1-2H3,(H,15,16)
InChIKeyVDFWCQOSXWCOBW-UHFFFAOYSA-N
XLogP0.44
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 50.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4-hydroxybutylsulfamoyl)-3-methoxybenzoic acid
CID 106840483
4-[(3-hydroxy-2-methylbutan-2-yl)sulfamoyl]-3-methoxybenzoic acid
CID 102695497
3-methoxy-4-(prop-2-ynylsulfamoyl)benzoic acid
CID 102694677
4-[(3-hydroxy-2,2-dimethylpropyl)sulfamoyl]-3-methoxybenzoic acid
CID 102695239
N-(3-hydroxybutyl)-2-methoxy-5-methylbenzenesulfonamide
CID 64913326
5-amino-N-(3-hydroxybutyl)-2-methoxybenzenesulfonamide
CID 64928024
N-(3-hydroxybutyl)-2,5-dimethoxybenzenesulfonamide
CID 64912067
3-fluoro-4-(4-hydroxypentylsulfamoyl)benzoic acid
CID 106120547
3-methoxy-4-(2-prop-2-ynylsulfanylethylsulfamoyl)benzoic acid
CID 106426922
4-(1-cyanopropan-2-ylsulfamoyl)-3-methoxybenzoic acid
CID 102694796
4-[(1-hydroxycyclobutyl)methylsulfamoyl]-3-methoxybenzoic acid
CID 102695513
3-methoxy-4-(thiophen-3-ylmethylsulfamoyl)benzoic acid
CID 102694888

Frequently Asked Questions

What is the IUPAC name of 4-(3-hydroxybutylsulfamoyl)-3-methoxybenzoic acid?
The IUPAC name of 4-(3-hydroxybutylsulfamoyl)-3-methoxybenzoic acid (CID 102695016) is 4-(3-hydroxybutylsulfamoyl)-3-methoxybenzoic acid.
What is the SMILES notation for 4-(3-hydroxybutylsulfamoyl)-3-methoxybenzoic acid?
The canonical SMILES for 4-(3-hydroxybutylsulfamoyl)-3-methoxybenzoic acid is COc1cc(C(=O)O)ccc1S(=O)(=O)NCCC(C)O.
What is the InChIKey of 4-(3-hydroxybutylsulfamoyl)-3-methoxybenzoic acid?
The InChIKey is VDFWCQOSXWCOBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO6S/c1-8(14)5-6-13-20(17,18)11-4-3-9(12(15)16)7-10(11)19-2/h3-4,7-8,13-14H,5-6H2,1-2H3,(H,15,16).
What are the key properties of 4-(3-hydroxybutylsulfamoyl)-3-methoxybenzoic acid?
4-(3-hydroxybutylsulfamoyl)-3-methoxybenzoic acid has a molecular weight of 303.34 g/mol, XLogP of 0.44, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hydroxybutylsulfamoyl)-3-methoxybenzoic acid is sourced from PubChem (CID 102695016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).