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

C12H18N2O6S — CID 106247934

IUPAC2-[(3-hydroxy-4-methoxybutyl)amino]-5-sulfamoylbenzoic acid
SMILESCOCC(O)CCNc1ccc(S(N)(=O)=O)cc1C(=O)O
InChIInChI=1S/C12H18N2O6S/c1-20-7-8(15)4-5-14-11-3-2-9(21(13,18)19)6-10(11)12(16)17/h2-3,6,8,14-15H,4-5,7H2,1H3,(H,16,17)(H2,13,18,19)
InChIKeyXPAYYJIMOGAOSB-UHFFFAOYSA-N
MW318.35 g/mol
LogP-0.16
Rot. Bonds8

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

2-[(3-hydroxy-4-methoxybutyl)amino]-5-sulfamoylbenzoic acid (PubChem CID 106247934) has the molecular formula C12H18N2O6S and a molecular weight of 318.35 g/mol. Its IUPAC name is 2-[(3-hydroxy-4-methoxybutyl)amino]-5-sulfamoylbenzoic acid.

Molecular Properties

Compound Name2-[(3-hydroxy-4-methoxybutyl)amino]-5-sulfamoylbenzoic acid
PubChem CID106247934
Molecular FormulaC12H18N2O6S
Molecular Weight318.35 g/mol
Exact Mass318.09
IUPAC Name2-[(3-hydroxy-4-methoxybutyl)amino]-5-sulfamoylbenzoic acid
SMILESCOCC(O)CCNc1ccc(S(N)(=O)=O)cc1C(=O)O
InChIInChI=1S/C12H18N2O6S/c1-20-7-8(15)4-5-14-11-3-2-9(21(13,18)19)6-10(11)12(16)17/h2-3,6,8,14-15H,4-5,7H2,1H3,(H,16,17)(H2,13,18,19)
InChIKeyXPAYYJIMOGAOSB-UHFFFAOYSA-N
XLogP-0.16
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 ≤ 5-0.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 2-[(3-hydroxy-4-methoxybutyl)amino]-5-sulfamoylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3-methoxypropylamino)-5-sulfamoylbenzoic acid
CID 43235564
5-fluoro-2-[(3-hydroxy-4-methoxybutyl)amino]benzoic acid
CID 106248539
methyl 2-(3-methylbutylamino)-5-sulfamoylbenzoate
CID 47146285
2-[(3-hydroxy-4-methoxybutyl)amino]-4-methoxybenzoic acid
CID 106248544
4-amino-2-[(3-hydroxy-4-methoxybutyl)sulfamoyl]benzoic acid
CID 106242617
5-amino-2-[(3-hydroxy-4-methoxybutyl)sulfamoyl]benzoic acid
CID 106242569
2-(2-methoxyethylamino)-5-[[(2S)-1-methoxypropan-2-yl]sulfamoyl]benzoic acid
CID 99986909
2-bromo-4-[(3-hydroxy-4-methoxybutyl)amino]benzoic acid
CID 114163848
2-(3-methoxypropylamino)-5-(3-methoxypropylsulfamoyl)benzoic acid
CID 99984062
2-(butan-2-ylamino)-5-sulfamoylbenzoic acid
CID 43088437
2-(prop-2-enylamino)-5-sulfamoylbenzoic acid
CID 43088442
2-[[(2R)-pentan-2-yl]amino]-5-sulfamoylbenzoic acid
CID 93293867

Frequently Asked Questions

What is the IUPAC name of 2-[(3-hydroxy-4-methoxybutyl)amino]-5-sulfamoylbenzoic acid?
The IUPAC name of 2-[(3-hydroxy-4-methoxybutyl)amino]-5-sulfamoylbenzoic acid (CID 106247934) is 2-[(3-hydroxy-4-methoxybutyl)amino]-5-sulfamoylbenzoic acid.
What is the SMILES notation for 2-[(3-hydroxy-4-methoxybutyl)amino]-5-sulfamoylbenzoic acid?
The canonical SMILES for 2-[(3-hydroxy-4-methoxybutyl)amino]-5-sulfamoylbenzoic acid is COCC(O)CCNc1ccc(S(N)(=O)=O)cc1C(=O)O.
What is the InChIKey of 2-[(3-hydroxy-4-methoxybutyl)amino]-5-sulfamoylbenzoic acid?
The InChIKey is XPAYYJIMOGAOSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O6S/c1-20-7-8(15)4-5-14-11-3-2-9(21(13,18)19)6-10(11)12(16)17/h2-3,6,8,14-15H,4-5,7H2,1H3,(H,16,17)(H2,13,18,19).
What are the key properties of 2-[(3-hydroxy-4-methoxybutyl)amino]-5-sulfamoylbenzoic acid?
2-[(3-hydroxy-4-methoxybutyl)amino]-5-sulfamoylbenzoic acid has a molecular weight of 318.35 g/mol, XLogP of -0.16, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-hydroxy-4-methoxybutyl)amino]-5-sulfamoylbenzoic acid is sourced from PubChem (CID 106247934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).