4-(3-methoxy-3-methylpiperidin-1-yl)sulfonyl-1-methylpyrrole-2-carboxylic acid

C13H20N2O5S — CID 107390951

IUPAC4-(3-methoxy-3-methylpiperidin-1-yl)sulfonyl-1-methylpyrrole-2-carboxylic acid
SMILESCOC1(C)CCCN(S(=O)(=O)c2cc(C(=O)O)n(C)c2)C1
InChIInChI=1S/C13H20N2O5S/c1-13(20-3)5-4-6-15(9-13)21(18,19)10-7-11(12(16)17)14(2)8-10/h7-8H,4-6,9H2,1-3H3,(H,16,17)
InChIKeyJJFKQWMSMMIJBP-UHFFFAOYSA-N
MW316.38 g/mol
LogP0.91
Rot. Bonds4

About 4-(3-methoxy-3-methylpiperidin-1-yl)sulfonyl-1-methylpyrrole-2-carboxylic acid

4-(3-methoxy-3-methylpiperidin-1-yl)sulfonyl-1-methylpyrrole-2-carboxylic acid (PubChem CID 107390951) has the molecular formula C13H20N2O5S and a molecular weight of 316.38 g/mol. Its IUPAC name is 4-(3-methoxy-3-methylpiperidin-1-yl)sulfonyl-1-methylpyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-(3-methoxy-3-methylpiperidin-1-yl)sulfonyl-1-methylpyrrole-2-carboxylic acid
PubChem CID107390951
Molecular FormulaC13H20N2O5S
Molecular Weight316.38 g/mol
Exact Mass316.11
IUPAC Name4-(3-methoxy-3-methylpiperidin-1-yl)sulfonyl-1-methylpyrrole-2-carboxylic acid
SMILESCOC1(C)CCCN(S(=O)(=O)c2cc(C(=O)O)n(C)c2)C1
InChIInChI=1S/C13H20N2O5S/c1-13(20-3)5-4-6-15(9-13)21(18,19)10-7-11(12(16)17)14(2)8-10/h7-8H,4-6,9H2,1-3H3,(H,16,17)
InChIKeyJJFKQWMSMMIJBP-UHFFFAOYSA-N
XLogP0.91
TPSA88.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-(3-methoxy-3-methylpiperidin-1-yl)sulfonyl-1-methylpyrrole-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3-methoxy-3-methylpiperidin-1-yl)sulfonylbenzoic acid
CID 107390980
[4-(3-methoxy-3-methylpiperidin-1-yl)sulfonylthiophen-2-yl]methanol
CID 107396073
5-bromo-4-(3-methoxy-3-methylpiperidin-1-yl)sulfonylthiophene-2-carboxylic acid
CID 107390938
4-[[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]sulfonyl]-1-methylpyrrole-2-carboxylic acid
CID 99603317
1-methyl-4-(3-methylpiperidin-1-yl)sulfonylpyrrole-2-carboxylic acid
CID 16780683
1-methyl-4-(4-methylazepan-1-yl)sulfonylpyrrole-2-carboxylic acid
CID 63623741
2-methoxy-4-(3-methoxy-3-methylpiperidin-1-yl)sulfonylaniline
CID 107390440
1-(4-bromo-3-methylphenyl)sulfonyl-3-methoxy-3-methylpiperidine
CID 107394304
5-(3-methoxy-3-methylpiperidin-1-yl)sulfonyl-1H-pyridin-2-one
CID 107394155
2-(3-methoxy-3-methylpiperidin-1-yl)sulfonylphenol
CID 107393856
4-(3-hydroxy-3-methylpyrrolidin-1-yl)sulfonyl-N,1-dimethylpyrrole-2-carboxamide
CID 103871490
[4-(3-methoxy-3-methylpiperidin-1-yl)sulfonyl-1H-pyrrol-2-yl]methanamine
CID 107396205

Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxy-3-methylpiperidin-1-yl)sulfonyl-1-methylpyrrole-2-carboxylic acid?
The IUPAC name of 4-(3-methoxy-3-methylpiperidin-1-yl)sulfonyl-1-methylpyrrole-2-carboxylic acid (CID 107390951) is 4-(3-methoxy-3-methylpiperidin-1-yl)sulfonyl-1-methylpyrrole-2-carboxylic acid.
What is the SMILES notation for 4-(3-methoxy-3-methylpiperidin-1-yl)sulfonyl-1-methylpyrrole-2-carboxylic acid?
The canonical SMILES for 4-(3-methoxy-3-methylpiperidin-1-yl)sulfonyl-1-methylpyrrole-2-carboxylic acid is COC1(C)CCCN(S(=O)(=O)c2cc(C(=O)O)n(C)c2)C1.
What is the InChIKey of 4-(3-methoxy-3-methylpiperidin-1-yl)sulfonyl-1-methylpyrrole-2-carboxylic acid?
The InChIKey is JJFKQWMSMMIJBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O5S/c1-13(20-3)5-4-6-15(9-13)21(18,19)10-7-11(12(16)17)14(2)8-10/h7-8H,4-6,9H2,1-3H3,(H,16,17).
What are the key properties of 4-(3-methoxy-3-methylpiperidin-1-yl)sulfonyl-1-methylpyrrole-2-carboxylic acid?
4-(3-methoxy-3-methylpiperidin-1-yl)sulfonyl-1-methylpyrrole-2-carboxylic acid has a molecular weight of 316.38 g/mol, XLogP of 0.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxy-3-methylpiperidin-1-yl)sulfonyl-1-methylpyrrole-2-carboxylic acid is sourced from PubChem (CID 107390951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).