4-(3-pyrrol-1-ylpropylsulfamoyl)benzoic acid

C14H16N2O4S — CID 110721138

IUPAC4-(3-pyrrol-1-ylpropylsulfamoyl)benzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)NCCCn2cccc2)cc1
InChIInChI=1S/C14H16N2O4S/c17-14(18)12-4-6-13(7-5-12)21(19,20)15-8-3-11-16-9-1-2-10-16/h1-2,4-7,9-10,15H,3,8,11H2,(H,17,18)
InChIKeyFEVDNZJZJWIZSA-UHFFFAOYSA-N
MW308.36 g/mol
LogP1.55
Rot. Bonds7

About 4-(3-pyrrol-1-ylpropylsulfamoyl)benzoic acid

4-(3-pyrrol-1-ylpropylsulfamoyl)benzoic acid (PubChem CID 110721138) has the molecular formula C14H16N2O4S and a molecular weight of 308.36 g/mol. Its IUPAC name is 4-(3-pyrrol-1-ylpropylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name4-(3-pyrrol-1-ylpropylsulfamoyl)benzoic acid
PubChem CID110721138
Molecular FormulaC14H16N2O4S
Molecular Weight308.36 g/mol
Exact Mass308.08
IUPAC Name4-(3-pyrrol-1-ylpropylsulfamoyl)benzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)NCCCn2cccc2)cc1
InChIInChI=1S/C14H16N2O4S/c17-14(18)12-4-6-13(7-5-12)21(19,20)15-8-3-11-16-9-1-2-10-16/h1-2,4-7,9-10,15H,3,8,11H2,(H,17,18)
InChIKeyFEVDNZJZJWIZSA-UHFFFAOYSA-N
XLogP1.55
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 51.55
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

4-methyl-N-(3-pyrrol-1-ylpropyl)benzenesulfonamide
CID 71053685
3-(2-pyrrol-1-ylethylsulfamoyl)benzoic acid
CID 106390643
4-propan-2-yl-N-(3-pyrrol-1-ylpropyl)benzenesulfonamide
CID 71079087
4-methoxy-N-(3-pyrrol-1-ylpropyl)benzenesulfonamide
CID 110721099
4-(2-hydroxyethylsulfamoyl)benzoic acid
CID 15944537
3-fluoro-4-(2-pyrrol-1-ylethylsulfamoyl)benzoic acid
CID 106390664
3-nitro-N-(3-pyrrol-1-ylpropyl)benzenesulfonamide
CID 110721155
4-[2-(1H-pyrrol-3-yl)ethylsulfamoyl]benzoic acid
CID 110789467
4-(2-pyridin-4-ylethylsulfamoyl)benzoic acid
CID 60915127
4-(2-propan-2-yloxyethylsulfamoyl)benzoic acid
CID 113449953
4-(prop-2-enylsulfamoyl)benzoic acid
CID 2512621
4-(2-methylpropylsulfamoyl)benzoic acid
CID 611819

Frequently Asked Questions

What is the IUPAC name of 4-(3-pyrrol-1-ylpropylsulfamoyl)benzoic acid?
The IUPAC name of 4-(3-pyrrol-1-ylpropylsulfamoyl)benzoic acid (CID 110721138) is 4-(3-pyrrol-1-ylpropylsulfamoyl)benzoic acid.
What is the SMILES notation for 4-(3-pyrrol-1-ylpropylsulfamoyl)benzoic acid?
The canonical SMILES for 4-(3-pyrrol-1-ylpropylsulfamoyl)benzoic acid is O=C(O)c1ccc(S(=O)(=O)NCCCn2cccc2)cc1.
What is the InChIKey of 4-(3-pyrrol-1-ylpropylsulfamoyl)benzoic acid?
The InChIKey is FEVDNZJZJWIZSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4S/c17-14(18)12-4-6-13(7-5-12)21(19,20)15-8-3-11-16-9-1-2-10-16/h1-2,4-7,9-10,15H,3,8,11H2,(H,17,18).
What are the key properties of 4-(3-pyrrol-1-ylpropylsulfamoyl)benzoic acid?
4-(3-pyrrol-1-ylpropylsulfamoyl)benzoic acid has a molecular weight of 308.36 g/mol, XLogP of 1.55, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-pyrrol-1-ylpropylsulfamoyl)benzoic acid is sourced from PubChem (CID 110721138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).