4-(2-methylpiperidin-1-yl)sulfonyl-1-propylpyrrole-2-carboxylic acid

C14H22N2O4S — CID 43644200

IUPAC4-(2-methylpiperidin-1-yl)sulfonyl-1-propylpyrrole-2-carboxylic acid
SMILESCCCn1cc(S(=O)(=O)N2CCCCC2C)cc1C(=O)O
InChIInChI=1S/C14H22N2O4S/c1-3-7-15-10-12(9-13(15)14(17)18)21(19,20)16-8-5-4-6-11(16)2/h9-11H,3-8H2,1-2H3,(H,17,18)
InChIKeyAKXBIWKEDJFTSD-UHFFFAOYSA-N
MW314.41 g/mol
LogP2.16
Rot. Bonds5

About 4-(2-methylpiperidin-1-yl)sulfonyl-1-propylpyrrole-2-carboxylic acid

4-(2-methylpiperidin-1-yl)sulfonyl-1-propylpyrrole-2-carboxylic acid (PubChem CID 43644200) has the molecular formula C14H22N2O4S and a molecular weight of 314.41 g/mol. Its IUPAC name is 4-(2-methylpiperidin-1-yl)sulfonyl-1-propylpyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-(2-methylpiperidin-1-yl)sulfonyl-1-propylpyrrole-2-carboxylic acid
PubChem CID43644200
Molecular FormulaC14H22N2O4S
Molecular Weight314.41 g/mol
Exact Mass314.13
IUPAC Name4-(2-methylpiperidin-1-yl)sulfonyl-1-propylpyrrole-2-carboxylic acid
SMILESCCCn1cc(S(=O)(=O)N2CCCCC2C)cc1C(=O)O
InChIInChI=1S/C14H22N2O4S/c1-3-7-15-10-12(9-13(15)14(17)18)21(19,20)16-8-5-4-6-11(16)2/h9-11H,3-8H2,1-2H3,(H,17,18)
InChIKeyAKXBIWKEDJFTSD-UHFFFAOYSA-N
XLogP2.16
TPSA79.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-1-propylpyrrole-2-carboxylic acid
CID 61409191
4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-1-propylpyrrole-2-carboxylic acid
CID 107215322
1-ethyl-4-(2-ethylpiperidin-1-yl)sulfonylpyrrole-2-carboxylic acid
CID 43644497
1-ethyl-4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylpyrrole-2-carboxylic acid
CID 107215224
4-(cyclobutylmethylsulfamoyl)-1-propylpyrrole-2-carboxylic acid
CID 43644546
4-[cyclopropylmethyl(methyl)sulfamoyl]-1-propylpyrrole-2-carboxylic acid
CID 60952035
1-ethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrrole-2-carboxylic acid
CID 43644162
2-methyl-1-(4-propylphenyl)sulfonylpiperidine
CID 17375823
4-[(2-methoxy-2-oxoethyl)sulfamoyl]-1-propylpyrrole-2-carboxylic acid
CID 43644286
1-(3,5-dichlorophenyl)sulfonyl-2-methylpiperidine
CID 21364435
methyl 4-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate
CID 787656
4-[(5-oxopyrrolidin-3-yl)sulfamoyl]-1-propylpyrrole-2-carboxylic acid
CID 106185356

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylpiperidin-1-yl)sulfonyl-1-propylpyrrole-2-carboxylic acid?
The IUPAC name of 4-(2-methylpiperidin-1-yl)sulfonyl-1-propylpyrrole-2-carboxylic acid (CID 43644200) is 4-(2-methylpiperidin-1-yl)sulfonyl-1-propylpyrrole-2-carboxylic acid.
What is the SMILES notation for 4-(2-methylpiperidin-1-yl)sulfonyl-1-propylpyrrole-2-carboxylic acid?
The canonical SMILES for 4-(2-methylpiperidin-1-yl)sulfonyl-1-propylpyrrole-2-carboxylic acid is CCCn1cc(S(=O)(=O)N2CCCCC2C)cc1C(=O)O.
What is the InChIKey of 4-(2-methylpiperidin-1-yl)sulfonyl-1-propylpyrrole-2-carboxylic acid?
The InChIKey is AKXBIWKEDJFTSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4S/c1-3-7-15-10-12(9-13(15)14(17)18)21(19,20)16-8-5-4-6-11(16)2/h9-11H,3-8H2,1-2H3,(H,17,18).
What are the key properties of 4-(2-methylpiperidin-1-yl)sulfonyl-1-propylpyrrole-2-carboxylic acid?
4-(2-methylpiperidin-1-yl)sulfonyl-1-propylpyrrole-2-carboxylic acid has a molecular weight of 314.41 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylpiperidin-1-yl)sulfonyl-1-propylpyrrole-2-carboxylic acid is sourced from PubChem (CID 43644200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).