4-(3-methoxypropylsulfonylamino)-2-methylbenzoic acid

C12H17NO5S — CID 55172688

IUPAC4-(3-methoxypropylsulfonylamino)-2-methylbenzoic acid
SMILESCOCCCS(=O)(=O)Nc1ccc(C(=O)O)c(C)c1
InChIInChI=1S/C12H17NO5S/c1-9-8-10(4-5-11(9)12(14)15)13-19(16,17)7-3-6-18-2/h4-5,8,13H,3,6-7H2,1-2H3,(H,14,15)
InChIKeyCOKBYHFIECEUBR-UHFFFAOYSA-N
MW287.34 g/mol
LogP1.47
Rot. Bonds7

About 4-(3-methoxypropylsulfonylamino)-2-methylbenzoic acid

4-(3-methoxypropylsulfonylamino)-2-methylbenzoic acid (PubChem CID 55172688) has the molecular formula C12H17NO5S and a molecular weight of 287.34 g/mol. Its IUPAC name is 4-(3-methoxypropylsulfonylamino)-2-methylbenzoic acid.

Molecular Properties

Compound Name4-(3-methoxypropylsulfonylamino)-2-methylbenzoic acid
PubChem CID55172688
Molecular FormulaC12H17NO5S
Molecular Weight287.34 g/mol
Exact Mass287.08
IUPAC Name4-(3-methoxypropylsulfonylamino)-2-methylbenzoic acid
SMILESCOCCCS(=O)(=O)Nc1ccc(C(=O)O)c(C)c1
InChIInChI=1S/C12H17NO5S/c1-9-8-10(4-5-11(9)12(14)15)13-19(16,17)7-3-6-18-2/h4-5,8,13H,3,6-7H2,1-2H3,(H,14,15)
InChIKeyCOKBYHFIECEUBR-UHFFFAOYSA-N
XLogP1.47
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3-methoxypropylsulfonylamino)-3,5-dimethylbenzoic acid
CID 63289857
1-[4-(3-methoxypropylsulfonylamino)phenyl]cyclopropane-1-carboxylic acid
CID 115912994
4-fluoro-3-(3-methoxypropylsulfonylamino)benzoic acid
CID 63290128
2-[4-(3-methoxypropylsulfonylamino)phenoxy]acetic acid
CID 63772703
2-methyl-5-(propylsulfonylamino)benzoic acid
CID 63653698
N-(3-bromo-4-fluorophenyl)-3-methoxypropane-1-sulfonamide
CID 104779607
N-(3-amino-4-methoxyphenyl)-3-methoxypropane-1-sulfonamide
CID 63288254
4-[(2-amino-4-methoxybutanoyl)amino]-2-methylbenzoic acid
CID 62476287
4-[(1-hydroxy-3-methoxypropan-2-yl)amino]-2-methylbenzoic acid
CID 106190150
2-methyl-4-[2-(methylsulfamoyl)ethylamino]benzoic acid
CID 106339855
4-(2,2-dimethylpropylsulfonylamino)-2-methoxybenzoic acid
CID 107208906
5-chloro-2-methoxy-4-(3-methoxypropylsulfonylamino)benzoic acid
CID 63290355

Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxypropylsulfonylamino)-2-methylbenzoic acid?
The IUPAC name of 4-(3-methoxypropylsulfonylamino)-2-methylbenzoic acid (CID 55172688) is 4-(3-methoxypropylsulfonylamino)-2-methylbenzoic acid.
What is the SMILES notation for 4-(3-methoxypropylsulfonylamino)-2-methylbenzoic acid?
The canonical SMILES for 4-(3-methoxypropylsulfonylamino)-2-methylbenzoic acid is COCCCS(=O)(=O)Nc1ccc(C(=O)O)c(C)c1.
What is the InChIKey of 4-(3-methoxypropylsulfonylamino)-2-methylbenzoic acid?
The InChIKey is COKBYHFIECEUBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO5S/c1-9-8-10(4-5-11(9)12(14)15)13-19(16,17)7-3-6-18-2/h4-5,8,13H,3,6-7H2,1-2H3,(H,14,15).
What are the key properties of 4-(3-methoxypropylsulfonylamino)-2-methylbenzoic acid?
4-(3-methoxypropylsulfonylamino)-2-methylbenzoic acid has a molecular weight of 287.34 g/mol, XLogP of 1.47, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxypropylsulfonylamino)-2-methylbenzoic acid is sourced from PubChem (CID 55172688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).