4-(3-phenylpropylsulfamoyl)-1H-pyrrole-2-carboxylic acid

C14H16N2O4S — CID 60913798

IUPAC4-(3-phenylpropylsulfamoyl)-1H-pyrrole-2-carboxylic acid
SMILESO=C(O)c1cc(S(=O)(=O)NCCCc2ccccc2)c[nH]1
InChIInChI=1S/C14H16N2O4S/c17-14(18)13-9-12(10-15-13)21(19,20)16-8-4-7-11-5-2-1-3-6-11/h1-3,5-6,9-10,15-16H,4,7-8H2,(H,17,18)
InChIKeyJMBVXRWEOBMALW-UHFFFAOYSA-N
MW308.36 g/mol
LogP1.62
Rot. Bonds7

About 4-(3-phenylpropylsulfamoyl)-1H-pyrrole-2-carboxylic acid

4-(3-phenylpropylsulfamoyl)-1H-pyrrole-2-carboxylic acid (PubChem CID 60913798) has the molecular formula C14H16N2O4S and a molecular weight of 308.36 g/mol. Its IUPAC name is 4-(3-phenylpropylsulfamoyl)-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-(3-phenylpropylsulfamoyl)-1H-pyrrole-2-carboxylic acid
PubChem CID60913798
Molecular FormulaC14H16N2O4S
Molecular Weight308.36 g/mol
Exact Mass308.08
IUPAC Name4-(3-phenylpropylsulfamoyl)-1H-pyrrole-2-carboxylic acid
SMILESO=C(O)c1cc(S(=O)(=O)NCCCc2ccccc2)c[nH]1
InChIInChI=1S/C14H16N2O4S/c17-14(18)13-9-12(10-15-13)21(19,20)16-8-4-7-11-5-2-1-3-6-11/h1-3,5-6,9-10,15-16H,4,7-8H2,(H,17,18)
InChIKeyJMBVXRWEOBMALW-UHFFFAOYSA-N
XLogP1.62
TPSA99.26 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2-phenylethylsulfamoyl)-1H-pyrrole-2-carboxylic acid
CID 16780760
N-(3-phenylpropyl)-5-(pyrrolidine-1-carbonyl)-1H-pyrrole-3-sulfonamide
CID 35295357
4-(2-methylsulfanylethylsulfamoyl)-1H-pyrrole-2-carboxylic acid
CID 43525958
4-[3-(1H-1,2,4-triazol-5-yl)propylsulfamoyl]-1H-pyrrole-2-carboxylic acid
CID 64547602
4-(3-pyrrolidin-1-ylpropylsulfamoyl)-1H-pyrrole-2-carboxylic acid
CID 43362200
4-(3-phenylpropylsulfamoyl)thiophene-2-carboxylic acid
CID 61063461
4-(3-morpholin-4-ylpropylsulfamoyl)-1H-pyrrole-2-carboxylic acid
CID 43348231
4-[2-(1,3-benzothiazol-2-yl)ethylsulfamoyl]-1H-pyrrole-2-carboxylic acid
CID 167952980
4-[(2-methylphenyl)methylsulfamoyl]-1H-pyrrole-2-carboxylic acid
CID 16780221
4-[(4-chlorophenyl)methylsulfamoyl]-1H-pyrrole-2-carboxylic acid
CID 30055975
4-[(4-methylphenyl)methylsulfamoyl]-1H-pyrrole-2-carboxylic acid
CID 16780350
4-[2-(1H-imidazol-5-yl)ethylsulfamoyl]-1H-pyrrole-2-carboxylic acid
CID 65231835

Frequently Asked Questions

What is the IUPAC name of 4-(3-phenylpropylsulfamoyl)-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 4-(3-phenylpropylsulfamoyl)-1H-pyrrole-2-carboxylic acid (CID 60913798) is 4-(3-phenylpropylsulfamoyl)-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-(3-phenylpropylsulfamoyl)-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 4-(3-phenylpropylsulfamoyl)-1H-pyrrole-2-carboxylic acid is O=C(O)c1cc(S(=O)(=O)NCCCc2ccccc2)c[nH]1.
What is the InChIKey of 4-(3-phenylpropylsulfamoyl)-1H-pyrrole-2-carboxylic acid?
The InChIKey is JMBVXRWEOBMALW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4S/c17-14(18)13-9-12(10-15-13)21(19,20)16-8-4-7-11-5-2-1-3-6-11/h1-3,5-6,9-10,15-16H,4,7-8H2,(H,17,18).
What are the key properties of 4-(3-phenylpropylsulfamoyl)-1H-pyrrole-2-carboxylic acid?
4-(3-phenylpropylsulfamoyl)-1H-pyrrole-2-carboxylic acid has a molecular weight of 308.36 g/mol, XLogP of 1.62, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-phenylpropylsulfamoyl)-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 60913798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).