4-(3-pyrrolidin-1-ylpropylsulfamoyl)-1H-pyrrole-2-carboxylic acid

C12H19N3O4S — CID 43362200

IUPAC4-(3-pyrrolidin-1-ylpropylsulfamoyl)-1H-pyrrole-2-carboxylic acid
SMILESO=C(O)c1cc(S(=O)(=O)NCCCN2CCCC2)c[nH]1
InChIInChI=1S/C12H19N3O4S/c16-12(17)11-8-10(9-13-11)20(18,19)14-4-3-7-15-5-1-2-6-15/h8-9,13-14H,1-7H2,(H,16,17)
InChIKeyAPPDPRMFGSHTSZ-UHFFFAOYSA-N
MW301.37 g/mol
LogP0.48
Rot. Bonds7

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

4-(3-pyrrolidin-1-ylpropylsulfamoyl)-1H-pyrrole-2-carboxylic acid (PubChem CID 43362200) has the molecular formula C12H19N3O4S and a molecular weight of 301.37 g/mol. Its IUPAC name is 4-(3-pyrrolidin-1-ylpropylsulfamoyl)-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-(3-pyrrolidin-1-ylpropylsulfamoyl)-1H-pyrrole-2-carboxylic acid
PubChem CID43362200
Molecular FormulaC12H19N3O4S
Molecular Weight301.37 g/mol
Exact Mass301.11
IUPAC Name4-(3-pyrrolidin-1-ylpropylsulfamoyl)-1H-pyrrole-2-carboxylic acid
SMILESO=C(O)c1cc(S(=O)(=O)NCCCN2CCCC2)c[nH]1
InChIInChI=1S/C12H19N3O4S/c16-12(17)11-8-10(9-13-11)20(18,19)14-4-3-7-15-5-1-2-6-15/h8-9,13-14H,1-7H2,(H,16,17)
InChIKeyAPPDPRMFGSHTSZ-UHFFFAOYSA-N
XLogP0.48
TPSA102.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 50.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(3-morpholin-4-ylpropylsulfamoyl)-1H-pyrrole-2-carboxylic acid
CID 43348231
4-(2-methylsulfanylethylsulfamoyl)-1H-pyrrole-2-carboxylic acid
CID 43525958
4-(3-phenylpropylsulfamoyl)-1H-pyrrole-2-carboxylic acid
CID 60913798
N-pentyl-5-(pyrrolidine-1-carbonyl)-1H-pyrrole-3-sulfonamide
CID 35288257
N-(3-phenylpropyl)-5-(pyrrolidine-1-carbonyl)-1H-pyrrole-3-sulfonamide
CID 35295357
4-(2-piperidin-1-ylpropylsulfamoyl)-1H-pyrrole-2-carboxylic acid
CID 61009733
4-(2-phenylethylsulfamoyl)-1H-pyrrole-2-carboxylic acid
CID 16780760
N-[5-(azepan-1-yl)pentyl]benzenesulfonamide
CID 110444590
4-[3-(1H-1,2,4-triazol-5-yl)propylsulfamoyl]-1H-pyrrole-2-carboxylic acid
CID 64547602
4-(2,2-dimethylpropylsulfamoyl)-1H-pyrrole-2-carboxylic acid
CID 61167038
4-(thiolan-2-ylmethylsulfamoyl)-1H-pyrrole-2-carboxylic acid
CID 80583992
5-(ethylaminomethyl)-N-(2-piperidin-1-ylethyl)-1H-pyrrole-3-sulfonamide
CID 106049758

Frequently Asked Questions

What is the IUPAC name of 4-(3-pyrrolidin-1-ylpropylsulfamoyl)-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 4-(3-pyrrolidin-1-ylpropylsulfamoyl)-1H-pyrrole-2-carboxylic acid (CID 43362200) is 4-(3-pyrrolidin-1-ylpropylsulfamoyl)-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-(3-pyrrolidin-1-ylpropylsulfamoyl)-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 4-(3-pyrrolidin-1-ylpropylsulfamoyl)-1H-pyrrole-2-carboxylic acid is O=C(O)c1cc(S(=O)(=O)NCCCN2CCCC2)c[nH]1.
What is the InChIKey of 4-(3-pyrrolidin-1-ylpropylsulfamoyl)-1H-pyrrole-2-carboxylic acid?
The InChIKey is APPDPRMFGSHTSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4S/c16-12(17)11-8-10(9-13-11)20(18,19)14-4-3-7-15-5-1-2-6-15/h8-9,13-14H,1-7H2,(H,16,17).
What are the key properties of 4-(3-pyrrolidin-1-ylpropylsulfamoyl)-1H-pyrrole-2-carboxylic acid?
4-(3-pyrrolidin-1-ylpropylsulfamoyl)-1H-pyrrole-2-carboxylic acid has a molecular weight of 301.37 g/mol, XLogP of 0.48, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-pyrrolidin-1-ylpropylsulfamoyl)-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 43362200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).