5-(4-carboxybutylsulfamoyl)-2-methoxybenzoic acid

C13H17NO7S — CID 2355944

IUPAC5-(4-carboxybutylsulfamoyl)-2-methoxybenzoic acid
SMILESCOc1ccc(S(=O)(=O)NCCCCC(=O)O)cc1C(=O)O
InChIInChI=1S/C13H17NO7S/c1-21-11-6-5-9(8-10(11)13(17)18)22(19,20)14-7-3-2-4-12(15)16/h5-6,8,14H,2-4,7H2,1H3,(H,15,16)(H,17,18)
InChIKeyRNFVICWYYDPCSY-UHFFFAOYSA-N
MW331.35 g/mol
LogP0.93
Rot. Bonds9

About 5-(4-carboxybutylsulfamoyl)-2-methoxybenzoic acid

5-(4-carboxybutylsulfamoyl)-2-methoxybenzoic acid (PubChem CID 2355944) has the molecular formula C13H17NO7S and a molecular weight of 331.35 g/mol. Its IUPAC name is 5-(4-carboxybutylsulfamoyl)-2-methoxybenzoic acid.

Molecular Properties

Compound Name5-(4-carboxybutylsulfamoyl)-2-methoxybenzoic acid
PubChem CID2355944
Molecular FormulaC13H17NO7S
Molecular Weight331.35 g/mol
Exact Mass331.07
IUPAC Name5-(4-carboxybutylsulfamoyl)-2-methoxybenzoic acid
SMILESCOc1ccc(S(=O)(=O)NCCCCC(=O)O)cc1C(=O)O
InChIInChI=1S/C13H17NO7S/c1-21-11-6-5-9(8-10(11)13(17)18)22(19,20)14-7-3-2-4-12(15)16/h5-6,8,14H,2-4,7H2,1H3,(H,15,16)(H,17,18)
InChIKeyRNFVICWYYDPCSY-UHFFFAOYSA-N
XLogP0.93
TPSA130.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.35
LogP ≤ 50.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Methyl 5-sulfamoyl-o-anisate
CID 118390
2-Methoxy-5-(pyrrolidine-1-sulfonyl)-benzoic acid
CID 737348
2-methoxy-5-(N-((tetrahydrofuran-2-yl)methyl)sulfamoyl)benzoic acid
CID 2891931
5-[(Cyclopentylamino)sulfonyl]-2-methoxybenzamide
CID 6471249
5-[(Cycloheptylamino)sulfonyl]-2-methoxybenzamide
CID 6471379
5-(Diethylsulfamoyl)-2-methoxybenzoic acid
CID 16463044
2-Ethoxy-5-(4-methyl-1-piperazinylsulfonyl)benzoic acid
CID 12134865
o-Anisic acid, 5-(fluorosulfonyl)-
CID 308458
2-Hydroxy-5-(2-mercapto-ethylsulfamoyl)-benzoic acid
CID 447400
5-(5-Carboxy-pentylsulfamoyl)-2-methoxy-benzoic acid
CID 2404298
3-[2-(3-Methoxyphenyl)ethylsulfamoyl]benzoic acid
CID 71462466
5-[(Isopropylamino)sulfonyl]-2,4-dimethoxybenzoic acid
CID 2203685

Frequently Asked Questions

What is the IUPAC name of 5-(4-carboxybutylsulfamoyl)-2-methoxybenzoic acid?
The IUPAC name of 5-(4-carboxybutylsulfamoyl)-2-methoxybenzoic acid (CID 2355944) is 5-(4-carboxybutylsulfamoyl)-2-methoxybenzoic acid.
What is the SMILES notation for 5-(4-carboxybutylsulfamoyl)-2-methoxybenzoic acid?
The canonical SMILES for 5-(4-carboxybutylsulfamoyl)-2-methoxybenzoic acid is COc1ccc(S(=O)(=O)NCCCCC(=O)O)cc1C(=O)O.
What is the InChIKey of 5-(4-carboxybutylsulfamoyl)-2-methoxybenzoic acid?
The InChIKey is RNFVICWYYDPCSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO7S/c1-21-11-6-5-9(8-10(11)13(17)18)22(19,20)14-7-3-2-4-12(15)16/h5-6,8,14H,2-4,7H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 5-(4-carboxybutylsulfamoyl)-2-methoxybenzoic acid?
5-(4-carboxybutylsulfamoyl)-2-methoxybenzoic acid has a molecular weight of 331.35 g/mol, XLogP of 0.93, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-carboxybutylsulfamoyl)-2-methoxybenzoic acid is sourced from PubChem (CID 2355944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).