4-(3-carboxylatopropylsulfamoyl)benzoate

C11H11NO6S-2 — CID 2141978

IUPAC4-(3-carboxylatopropylsulfamoyl)benzoate
SMILESO=C([O-])CCCNS(=O)(=O)c1ccc(C(=O)[O-])cc1
InChIInChI=1S/C11H13NO6S/c13-10(14)2-1-7-12-19(17,18)9-5-3-8(4-6-9)11(15)16/h3-6,12H,1-2,7H2,(H,13,14)(H,15,16)/p-2
InChIKeyMDXNBESEAZKLMT-UHFFFAOYSA-L
MW285.28 g/mol
LogP-2.14
Rot. Bonds7

About 4-(3-carboxylatopropylsulfamoyl)benzoate

4-(3-carboxylatopropylsulfamoyl)benzoate (PubChem CID 2141978) has the molecular formula C11H11NO6S-2 and a molecular weight of 285.28 g/mol. Its IUPAC name is 4-(3-carboxylatopropylsulfamoyl)benzoate.

Molecular Properties

Compound Name4-(3-carboxylatopropylsulfamoyl)benzoate
PubChem CID2141978
Molecular FormulaC11H11NO6S-2
Molecular Weight285.28 g/mol
Exact Mass285.03
IUPAC Name4-(3-carboxylatopropylsulfamoyl)benzoate
SMILESO=C([O-])CCCNS(=O)(=O)c1ccc(C(=O)[O-])cc1
InChIInChI=1S/C11H13NO6S/c13-10(14)2-1-7-12-19(17,18)9-5-3-8(4-6-9)11(15)16/h3-6,12H,1-2,7H2,(H,13,14)(H,15,16)/p-2
InChIKeyMDXNBESEAZKLMT-UHFFFAOYSA-L
XLogP-2.14
TPSA126.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.28
LogP ≤ 5-2.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-acetamidophenyl)sulfonylamino]butanoate
CID 2385404
4-[[4-[(Z)-N-(4-fluoroanilino)-C-methylcarbonimidoyl]phenyl]sulfonylamino]butanoate
CID 9076361
3-(5-carboxylatopentylsulfamoyl)-4-chlorobenzoate
CID 2133289
4-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonylamino]butanoate
CID 7263204
6-[(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylamino]hexanoate
CID 2555951
4-(benzylsulfamoyl)benzoate
CID 4743721
5-[(4-carbamothioylphenyl)sulfonylamino]pentanamide
CID 106237168
4-fluoro-N-(4-hydrazinyl-4-oxobutyl)benzenesulfonamide
CID 135347429
4-[(2Z)-2-[1-[4-(propylsulfamoyl)phenyl]ethylidene]hydrazinyl]benzoate
CID 9012893
4-acetyl-N-propylbenzenesulfonamide
CID 2064043
4-(butylsulfamoyl)benzoyl chloride
CID 91736822
6-[(4-carbamoylphenyl)sulfonylamino]hexanoic acid
CID 43241522

Frequently Asked Questions

What is the IUPAC name of 4-(3-carboxylatopropylsulfamoyl)benzoate?
The IUPAC name of 4-(3-carboxylatopropylsulfamoyl)benzoate (CID 2141978) is 4-(3-carboxylatopropylsulfamoyl)benzoate.
What is the SMILES notation for 4-(3-carboxylatopropylsulfamoyl)benzoate?
The canonical SMILES for 4-(3-carboxylatopropylsulfamoyl)benzoate is O=C([O-])CCCNS(=O)(=O)c1ccc(C(=O)[O-])cc1.
What is the InChIKey of 4-(3-carboxylatopropylsulfamoyl)benzoate?
The InChIKey is MDXNBESEAZKLMT-UHFFFAOYSA-L. The full InChI is InChI=1S/C11H13NO6S/c13-10(14)2-1-7-12-19(17,18)9-5-3-8(4-6-9)11(15)16/h3-6,12H,1-2,7H2,(H,13,14)(H,15,16)/p-2.
What are the key properties of 4-(3-carboxylatopropylsulfamoyl)benzoate?
4-(3-carboxylatopropylsulfamoyl)benzoate has a molecular weight of 285.28 g/mol, XLogP of -2.14, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-carboxylatopropylsulfamoyl)benzoate is sourced from PubChem (CID 2141978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).