4-[(3-methoxypropylsulfonylamino)methyl]benzoic acid

C12H17NO5S — CID 63289850

IUPAC4-[(3-methoxypropylsulfonylamino)methyl]benzoic acid
SMILESCOCCCS(=O)(=O)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C12H17NO5S/c1-18-7-2-8-19(16,17)13-9-10-3-5-11(6-4-10)12(14)15/h3-6,13H,2,7-9H2,1H3,(H,14,15)
InChIKeyTYLQWLLEIRIAQQ-UHFFFAOYSA-N
MW287.34 g/mol
LogP0.84
Rot. Bonds8

About 4-[(3-methoxypropylsulfonylamino)methyl]benzoic acid

4-[(3-methoxypropylsulfonylamino)methyl]benzoic acid (PubChem CID 63289850) has the molecular formula C12H17NO5S and a molecular weight of 287.34 g/mol. Its IUPAC name is 4-[(3-methoxypropylsulfonylamino)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(3-methoxypropylsulfonylamino)methyl]benzoic acid
PubChem CID63289850
Molecular FormulaC12H17NO5S
Molecular Weight287.34 g/mol
Exact Mass287.08
IUPAC Name4-[(3-methoxypropylsulfonylamino)methyl]benzoic acid
SMILESCOCCCS(=O)(=O)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C12H17NO5S/c1-18-7-2-8-19(16,17)13-9-10-3-5-11(6-4-10)12(14)15/h3-6,13H,2,7-9H2,1H3,(H,14,15)
InChIKeyTYLQWLLEIRIAQQ-UHFFFAOYSA-N
XLogP0.84
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[(3-methoxypropylsulfonylamino)methyl]benzoic 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

4-[2-(3-methoxypropylsulfonylamino)ethyl]benzoic acid
CID 63290444
N-[[4-(bromomethyl)phenyl]methyl]-3-methoxypropane-1-sulfonamide
CID 107233984
methyl 4-[(3-chloropropylsulfonylamino)methyl]benzoate
CID 43654228
N-[(3-hydroxyphenyl)methyl]-3-methoxypropane-1-sulfonamide
CID 63290144
4-[[[2-(2-methoxyethylsulfonyl)acetyl]amino]methyl]benzoic acid
CID 119353555
3-[4-[(2-methoxyethylsulfonylamino)methyl]phenyl]prop-2-enoic acid
CID 76912727
N-[[4-(benzamidocarbamoyl)phenyl]methyl]butane-1-sulfonamide
CID 70166510
4-[(4-methoxyphenyl)methylsulfamoyl]butanoic acid
CID 28513568
4-fluoro-3-(3-methoxypropylsulfonylamino)benzoic acid
CID 63290128
4-[(4-methylphenyl)methylsulfamoyl]butanoic acid
CID 28513518
methyl 4-[(4-bromophenyl)methylsulfamoyl]butanoate
CID 61457335
4-[(4-methoxybutan-2-ylamino)methyl]benzoic acid
CID 64605268

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methoxypropylsulfonylamino)methyl]benzoic acid?
The IUPAC name of 4-[(3-methoxypropylsulfonylamino)methyl]benzoic acid (CID 63289850) is 4-[(3-methoxypropylsulfonylamino)methyl]benzoic acid.
What is the SMILES notation for 4-[(3-methoxypropylsulfonylamino)methyl]benzoic acid?
The canonical SMILES for 4-[(3-methoxypropylsulfonylamino)methyl]benzoic acid is COCCCS(=O)(=O)NCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(3-methoxypropylsulfonylamino)methyl]benzoic acid?
The InChIKey is TYLQWLLEIRIAQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO5S/c1-18-7-2-8-19(16,17)13-9-10-3-5-11(6-4-10)12(14)15/h3-6,13H,2,7-9H2,1H3,(H,14,15).
What are the key properties of 4-[(3-methoxypropylsulfonylamino)methyl]benzoic acid?
4-[(3-methoxypropylsulfonylamino)methyl]benzoic acid has a molecular weight of 287.34 g/mol, XLogP of 0.84, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methoxypropylsulfonylamino)methyl]benzoic acid is sourced from PubChem (CID 63289850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).