3-amino-4-(4-methoxybutylsulfamoyl)benzoic acid

C12H18N2O5S — CID 81470981

IUPAC3-amino-4-(4-methoxybutylsulfamoyl)benzoic acid
SMILESCOCCCCNS(=O)(=O)c1ccc(C(=O)O)cc1N
InChIInChI=1S/C12H18N2O5S/c1-19-7-3-2-6-14-20(17,18)11-5-4-9(12(15)16)8-10(11)13/h4-5,8,14H,2-3,6-7,13H2,1H3,(H,15,16)
InChIKeyHGFXAZSAMZPBEO-UHFFFAOYSA-N
MW302.35 g/mol
LogP0.67
Rot. Bonds8

About 3-amino-4-(4-methoxybutylsulfamoyl)benzoic acid

3-amino-4-(4-methoxybutylsulfamoyl)benzoic acid (PubChem CID 81470981) has the molecular formula C12H18N2O5S and a molecular weight of 302.35 g/mol. Its IUPAC name is 3-amino-4-(4-methoxybutylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name3-amino-4-(4-methoxybutylsulfamoyl)benzoic acid
PubChem CID81470981
Molecular FormulaC12H18N2O5S
Molecular Weight302.35 g/mol
Exact Mass302.09
IUPAC Name3-amino-4-(4-methoxybutylsulfamoyl)benzoic acid
SMILESCOCCCCNS(=O)(=O)c1ccc(C(=O)O)cc1N
InChIInChI=1S/C12H18N2O5S/c1-19-7-3-2-6-14-20(17,18)11-5-4-9(12(15)16)8-10(11)13/h4-5,8,14H,2-3,6-7,13H2,1H3,(H,15,16)
InChIKeyHGFXAZSAMZPBEO-UHFFFAOYSA-N
XLogP0.67
TPSA118.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 50.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-3-(3-methoxypropylsulfamoyl)benzoic acid
CID 43235288
4-chloro-3-(3-methoxypropylsulfamoyl)benzoic acid
CID 19096061
3-amino-4-[(2-methoxy-2-methylpropyl)sulfamoyl]benzoic acid
CID 104758551
3-amino-4-(2-methoxypropylsulfamoyl)benzoic acid
CID 102694397
4-(4-hydroxybutylsulfamoyl)-3-methoxybenzoic acid
CID 106840483
4-[[(2S)-1-methoxypropan-2-yl]amino]-3-(3-methoxypropylsulfamoyl)benzoic acid
CID 99978969
5-amino-2,4-dimethoxy-N-(4-methoxybutyl)benzenesulfonamide
CID 102945974
3-amino-4-(2,2-difluoroethylsulfamoyl)benzoic acid
CID 113303512
2-amino-N-(3-methoxypropyl)-4,5-dimethylbenzenesulfonamide
CID 43153258
3-amino-4-(2-prop-2-enylsulfanylethylsulfamoyl)benzoic acid
CID 106425421
4-chloro-3-(4-methoxybutylsulfamoyl)benzenecarbothioamide
CID 80704137
3-(3-methoxypropylsulfamoyl)-4-[[(1S)-1-phenylethyl]amino]benzoic acid
CID 99978937

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(4-methoxybutylsulfamoyl)benzoic acid?
The IUPAC name of 3-amino-4-(4-methoxybutylsulfamoyl)benzoic acid (CID 81470981) is 3-amino-4-(4-methoxybutylsulfamoyl)benzoic acid.
What is the SMILES notation for 3-amino-4-(4-methoxybutylsulfamoyl)benzoic acid?
The canonical SMILES for 3-amino-4-(4-methoxybutylsulfamoyl)benzoic acid is COCCCCNS(=O)(=O)c1ccc(C(=O)O)cc1N.
What is the InChIKey of 3-amino-4-(4-methoxybutylsulfamoyl)benzoic acid?
The InChIKey is HGFXAZSAMZPBEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O5S/c1-19-7-3-2-6-14-20(17,18)11-5-4-9(12(15)16)8-10(11)13/h4-5,8,14H,2-3,6-7,13H2,1H3,(H,15,16).
What are the key properties of 3-amino-4-(4-methoxybutylsulfamoyl)benzoic acid?
3-amino-4-(4-methoxybutylsulfamoyl)benzoic acid has a molecular weight of 302.35 g/mol, XLogP of 0.67, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(4-methoxybutylsulfamoyl)benzoic acid is sourced from PubChem (CID 81470981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).