5-amino-2-[(3-hydroxy-4-methoxybutyl)sulfamoyl]benzoic acid

C12H18N2O6S — CID 106242569

IUPAC5-amino-2-[(3-hydroxy-4-methoxybutyl)sulfamoyl]benzoic acid
SMILESCOCC(O)CCNS(=O)(=O)c1ccc(N)cc1C(=O)O
InChIInChI=1S/C12H18N2O6S/c1-20-7-9(15)4-5-14-21(18,19)11-3-2-8(13)6-10(11)12(16)17/h2-3,6,9,14-15H,4-5,7,13H2,1H3,(H,16,17)
InChIKeyVUBVHPBPGZWRMY-UHFFFAOYSA-N
MW318.35 g/mol
LogP-0.36
Rot. Bonds8

About 5-amino-2-[(3-hydroxy-4-methoxybutyl)sulfamoyl]benzoic acid

5-amino-2-[(3-hydroxy-4-methoxybutyl)sulfamoyl]benzoic acid (PubChem CID 106242569) has the molecular formula C12H18N2O6S and a molecular weight of 318.35 g/mol. Its IUPAC name is 5-amino-2-[(3-hydroxy-4-methoxybutyl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name5-amino-2-[(3-hydroxy-4-methoxybutyl)sulfamoyl]benzoic acid
PubChem CID106242569
Molecular FormulaC12H18N2O6S
Molecular Weight318.35 g/mol
Exact Mass318.09
IUPAC Name5-amino-2-[(3-hydroxy-4-methoxybutyl)sulfamoyl]benzoic acid
SMILESCOCC(O)CCNS(=O)(=O)c1ccc(N)cc1C(=O)O
InChIInChI=1S/C12H18N2O6S/c1-20-7-9(15)4-5-14-21(18,19)11-3-2-8(13)6-10(11)12(16)17/h2-3,6,9,14-15H,4-5,7,13H2,1H3,(H,16,17)
InChIKeyVUBVHPBPGZWRMY-UHFFFAOYSA-N
XLogP-0.36
TPSA138.95 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.35
LogP ≤ 5-0.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-amino-2-[(3-hydroxy-4-methoxybutyl)sulfamoyl]benzoic acid
CID 106242617
5-amino-N-(3-hydroxy-4-methoxybutyl)-2-methoxybenzenesulfonamide
CID 106242625
N-(3-hydroxy-4-methoxybutyl)-2,4-dimethylbenzenesulfonamide
CID 103875907
3-amino-2,4-difluoro-N-(3-hydroxy-4-methoxybutyl)benzenesulfonamide
CID 106242536
5-amino-2-[(3-amino-2,2-dimethyl-3-oxopropyl)sulfamoyl]benzoic acid
CID 106274852
2-[(3-hydroxy-4-methoxybutyl)amino]-5-sulfamoylbenzoic acid
CID 106247934
5-amino-3-fluoro-N-(3-hydroxy-4-methoxybutyl)-2-methylbenzenesulfonamide
CID 106242638
methyl 5-amino-2-(propylsulfamoyl)benzoate
CID 113402800
2,5-dichloro-N-(3-hydroxy-4-methoxybutyl)thiophene-3-sulfonamide
CID 113343427
5-amino-2-(dimethylamino)-N-(3-hydroxy-4-methoxybutyl)benzamide
CID 106242211
N-(3-hydroxy-4-methoxybutyl)-2,4,6-trimethylbenzenesulfonamide
CID 103876049
5-amino-2-(2-methoxyethylamino)benzoic acid
CID 60988686

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[(3-hydroxy-4-methoxybutyl)sulfamoyl]benzoic acid?
The IUPAC name of 5-amino-2-[(3-hydroxy-4-methoxybutyl)sulfamoyl]benzoic acid (CID 106242569) is 5-amino-2-[(3-hydroxy-4-methoxybutyl)sulfamoyl]benzoic acid.
What is the SMILES notation for 5-amino-2-[(3-hydroxy-4-methoxybutyl)sulfamoyl]benzoic acid?
The canonical SMILES for 5-amino-2-[(3-hydroxy-4-methoxybutyl)sulfamoyl]benzoic acid is COCC(O)CCNS(=O)(=O)c1ccc(N)cc1C(=O)O.
What is the InChIKey of 5-amino-2-[(3-hydroxy-4-methoxybutyl)sulfamoyl]benzoic acid?
The InChIKey is VUBVHPBPGZWRMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O6S/c1-20-7-9(15)4-5-14-21(18,19)11-3-2-8(13)6-10(11)12(16)17/h2-3,6,9,14-15H,4-5,7,13H2,1H3,(H,16,17).
What are the key properties of 5-amino-2-[(3-hydroxy-4-methoxybutyl)sulfamoyl]benzoic acid?
5-amino-2-[(3-hydroxy-4-methoxybutyl)sulfamoyl]benzoic acid has a molecular weight of 318.35 g/mol, XLogP of -0.36, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[(3-hydroxy-4-methoxybutyl)sulfamoyl]benzoic acid is sourced from PubChem (CID 106242569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).