4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxylic acid

C9H12N2O4S — CID 7131113

IUPAC4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxylic acid
SMILESO=C(O)c1cc(S(=O)(=O)N2CCCC2)c[nH]1
InChIInChI=1S/C9H12N2O4S/c12-9(13)8-5-7(6-10-8)16(14,15)11-3-1-2-4-11/h5-6,10H,1-4H2,(H,12,13)
InChIKeySEXGWTLWMPYETM-UHFFFAOYSA-N
MW244.27 g/mol
LogP0.50
Rot. Bonds3

About 4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxylic acid

4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxylic acid (PubChem CID 7131113) has the molecular formula C9H12N2O4S and a molecular weight of 244.27 g/mol. Its IUPAC name is 4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxylic acid
PubChem CID7131113
Molecular FormulaC9H12N2O4S
Molecular Weight244.27 g/mol
Exact Mass244.05
IUPAC Name4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxylic acid
SMILESO=C(O)c1cc(S(=O)(=O)N2CCCC2)c[nH]1
InChIInChI=1S/C9H12N2O4S/c12-9(13)8-5-7(6-10-8)16(14,15)11-3-1-2-4-11/h5-6,10H,1-4H2,(H,12,13)
InChIKeySEXGWTLWMPYETM-UHFFFAOYSA-N
XLogP0.50
TPSA90.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.27
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

Pyrrole-2-Carboxylic Acid
CID 12473
Ethyl 1-methyl-4-(1-pyrrolidinylsulfonyl)-1H-pyrrole-2-carboxylate
CID 6623801
methyl 4-piperidin-1-ylsulfonyl-1H-pyrrole-2-carboxylate
CID 6625945
Methyl 4-(cyclohexylsulfamoyl)-1-methylpyrrole-2-carboxylate
CID 22515634
Methyl 4-{[(thiophen-2-YL)methyl]sulfamoyl}-1H-pyrrole-2-carboxylate
CID 22552063
1-methyl-4-(pyrrolidine-1-sulfonyl)-1H-pyrrole-2-carboxylic acid
CID 8899665
methyl 4-{[(2-fluorophenyl)(propyl)amino]sulfonyl}-1H-pyrrole-2-carboxylate
CID 20938589
methyl 4-[cyclohexyl(methyl)sulfamoyl]-1H-pyrrole-2-carboxylate
CID 6625857
4-(4-Morpholinylsulfonyl)-1H-pyrrole-2-carboxylic acid
CID 7130946
methyl 4-[(2-methylpiperidino)sulfonyl]-1H-pyrrole-2-carboxylate
CID 22551938
methyl 4-(3-methylpiperidin-1-yl)sulfonyl-1H-pyrrole-2-carboxylate
CID 22551940
1-methyl-4-(morpholin-4-ylsulfonyl)-1H-pyrrole-2-carboxylic acid
CID 8899740

Frequently Asked Questions

What is the IUPAC name of 4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxylic acid (CID 7131113) is 4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxylic acid is O=C(O)c1cc(S(=O)(=O)N2CCCC2)c[nH]1.
What is the InChIKey of 4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxylic acid?
The InChIKey is SEXGWTLWMPYETM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O4S/c12-9(13)8-5-7(6-10-8)16(14,15)11-3-1-2-4-11/h5-6,10H,1-4H2,(H,12,13).
What are the key properties of 4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxylic acid?
4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxylic acid has a molecular weight of 244.27 g/mol, XLogP of 0.50, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 7131113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).