1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylic acid

C10H14N2O4S — CID 8899665

IUPAC1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylic acid
SMILESCn1cc(S(=O)(=O)N2CCCC2)cc1C(=O)O
InChIInChI=1S/C10H14N2O4S/c1-11-7-8(6-9(11)10(13)14)17(15,16)12-4-2-3-5-12/h6-7H,2-5H2,1H3,(H,13,14)
InChIKeyXCASDHUJXYSWLK-UHFFFAOYSA-N
MW258.30 g/mol
LogP0.51
Rot. Bonds3

About 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylic acid

1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylic acid (PubChem CID 8899665) has the molecular formula C10H14N2O4S and a molecular weight of 258.30 g/mol. Its IUPAC name is 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylic acid
PubChem CID8899665
Molecular FormulaC10H14N2O4S
Molecular Weight258.30 g/mol
Exact Mass258.07
IUPAC Name1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylic acid
SMILESCn1cc(S(=O)(=O)N2CCCC2)cc1C(=O)O
InChIInChI=1S/C10H14N2O4S/c1-11-7-8(6-9(11)10(13)14)17(15,16)12-4-2-3-5-12/h6-7H,2-5H2,1H3,(H,13,14)
InChIKeyXCASDHUJXYSWLK-UHFFFAOYSA-N
XLogP0.51
TPSA79.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-Methyl-2-pyrrolecarboxylic acid
CID 81453
5-(1-azepanylsulfonyl)-1-methyl-1H-pyrrole-2-carboxylic acid
CID 2810323
Ethyl 1-methyl-4-(1-pyrrolidinylsulfonyl)-1H-pyrrole-2-carboxylate
CID 6623801
Methyl 4-(cyclohexylsulfamoyl)-1-methylpyrrole-2-carboxylate
CID 22515634
Ethyl 1-methyl-4-(morpholine-4-sulfonyl)-1H-pyrrole-2-carboxylate
CID 22515810
ethyl 4-{[5-(ethoxycarbonyl)-1-methyl-1H-pyrrol-3-yl]sulfonyl}piperazine-1-carboxylate
CID 3245578
Ethyl 1-(5-methoxycarbonyl-1-methylpyrrol-3-yl)sulfonylpiperidine-3-carboxylate
CID 22515695
Methyl 4-[cyclohexyl(methyl)sulfamoyl]-1-methylpyrrole-2-carboxylate
CID 6623771
4-(4-Morpholinylsulfonyl)-1H-pyrrole-2-carboxylic acid
CID 7130946
methyl 4-(azepane-1-sulfonyl)-1-methyl-1H-pyrrole-2-carboxylate
CID 22515648
Methyl 1-methyl-4-(3-methylpiperidin-1-yl)sulfonylpyrrole-2-carboxylate
CID 22515654
methyl 1-methyl-4-[(4-methylpiperidin-1-yl)sulfonyl]-1H-pyrrole-2-carboxylate
CID 22515655

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylic acid?
The IUPAC name of 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylic acid (CID 8899665) is 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylic acid.
What is the SMILES notation for 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylic acid?
The canonical SMILES for 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylic acid is Cn1cc(S(=O)(=O)N2CCCC2)cc1C(=O)O.
What is the InChIKey of 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylic acid?
The InChIKey is XCASDHUJXYSWLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O4S/c1-11-7-8(6-9(11)10(13)14)17(15,16)12-4-2-3-5-12/h6-7H,2-5H2,1H3,(H,13,14).
What are the key properties of 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylic acid?
1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylic acid has a molecular weight of 258.30 g/mol, XLogP of 0.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylic acid is sourced from PubChem (CID 8899665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).