3,5-dimethyl-4-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-1H-pyrrole-2-carboxylic acid

C13H18N2O4S — CID 106313502

IUPAC3,5-dimethyl-4-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-1H-pyrrole-2-carboxylic acid
SMILESCC1=CCCN(S(=O)(=O)c2c(C)[nH]c(C(=O)O)c2C)C1
InChIInChI=1S/C13H18N2O4S/c1-8-5-4-6-15(7-8)20(18,19)12-9(2)11(13(16)17)14-10(12)3/h5,14H,4,6-7H2,1-3H3,(H,16,17)
InChIKeyYMNGEKJXGLNTSD-UHFFFAOYSA-N
MW298.36 g/mol
LogP1.67
Rot. Bonds3

About 3,5-dimethyl-4-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-1H-pyrrole-2-carboxylic acid

3,5-dimethyl-4-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-1H-pyrrole-2-carboxylic acid (PubChem CID 106313502) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is 3,5-dimethyl-4-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name3,5-dimethyl-4-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-1H-pyrrole-2-carboxylic acid
PubChem CID106313502
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Name3,5-dimethyl-4-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-1H-pyrrole-2-carboxylic acid
SMILESCC1=CCCN(S(=O)(=O)c2c(C)[nH]c(C(=O)O)c2C)C1
InChIInChI=1S/C13H18N2O4S/c1-8-5-4-6-15(7-8)20(18,19)12-9(2)11(13(16)17)14-10(12)3/h5,14H,4,6-7H2,1-3H3,(H,16,17)
InChIKeyYMNGEKJXGLNTSD-UHFFFAOYSA-N
XLogP1.67
TPSA90.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 3,5-dimethyl-4-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-1H-pyrrole-2-carboxylic acid (CID 106313502) is 3,5-dimethyl-4-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 3,5-dimethyl-4-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 3,5-dimethyl-4-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-1H-pyrrole-2-carboxylic acid is CC1=CCCN(S(=O)(=O)c2c(C)[nH]c(C(=O)O)c2C)C1.
What is the InChIKey of 3,5-dimethyl-4-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-1H-pyrrole-2-carboxylic acid?
The InChIKey is YMNGEKJXGLNTSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-8-5-4-6-15(7-8)20(18,19)12-9(2)11(13(16)17)14-10(12)3/h5,14H,4,6-7H2,1-3H3,(H,16,17).
What are the key properties of 3,5-dimethyl-4-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-1H-pyrrole-2-carboxylic acid?
3,5-dimethyl-4-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-1H-pyrrole-2-carboxylic acid has a molecular weight of 298.36 g/mol, XLogP of 1.67, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 106313502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).