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

C12H16N2O4S — CID 113437784

IUPAC1-methyl-4-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]pyrrole-2-carboxylic acid
SMILESCC1=CCN(S(=O)(=O)c2cc(C(=O)O)n(C)c2)CC1
InChIInChI=1S/C12H16N2O4S/c1-9-3-5-14(6-4-9)19(17,18)10-7-11(12(15)16)13(2)8-10/h3,7-8H,4-6H2,1-2H3,(H,15,16)
InChIKeyHWCMVSIADJCMES-UHFFFAOYSA-N
MW284.34 g/mol
LogP1.06
Rot. Bonds3

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

1-methyl-4-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]pyrrole-2-carboxylic acid (PubChem CID 113437784) has the molecular formula C12H16N2O4S and a molecular weight of 284.34 g/mol. Its IUPAC name is 1-methyl-4-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-methyl-4-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]pyrrole-2-carboxylic acid
PubChem CID113437784
Molecular FormulaC12H16N2O4S
Molecular Weight284.34 g/mol
Exact Mass284.08
IUPAC Name1-methyl-4-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]pyrrole-2-carboxylic acid
SMILESCC1=CCN(S(=O)(=O)c2cc(C(=O)O)n(C)c2)CC1
InChIInChI=1S/C12H16N2O4S/c1-9-3-5-14(6-4-9)19(17,18)10-7-11(12(15)16)13(2)8-10/h3,7-8H,4-6H2,1-2H3,(H,15,16)
InChIKeyHWCMVSIADJCMES-UHFFFAOYSA-N
XLogP1.06
TPSA79.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]sulfonyl]-1-methylpyrrole-2-carboxylic acid
CID 99603317
4-(4-ethylpiperazin-1-yl)sulfonyl-1-methylpyrrole-2-carboxylic acid
CID 16780059
4-(4-cyclopropylpiperazin-1-yl)sulfonyl-1-methylpyrrole-2-carboxylic acid
CID 60951652
1-methyl-4-methylsulfonylpyrrole-2-carboxylic acid
CID 130741951
2-hydroxy-5-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]benzoic acid
CID 114408331
4-(3-aminopyrrolidin-1-yl)sulfonyl-1-methylpyrrole-2-carboxylic acid
CID 55029596
1-methyl-4-(4-methylazepan-1-yl)sulfonylpyrrole-2-carboxylic acid
CID 63623741
1-methyl-4-(3-methylpiperidin-1-yl)sulfonylpyrrole-2-carboxylic acid
CID 16780683
4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-1-methylpyrrole-2-carboxylic acid
CID 82752043
1-(4-bromophenyl)sulfonyl-4-methyl-3,6-dihydro-2H-pyridine
CID 115767029
4-(3-methoxy-3-methylpiperidin-1-yl)sulfonyl-1-methylpyrrole-2-carboxylic acid
CID 107390951
[1-ethyl-4-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]pyrrol-2-yl]methanamine
CID 114414356

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]pyrrole-2-carboxylic acid?
The IUPAC name of 1-methyl-4-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]pyrrole-2-carboxylic acid (CID 113437784) is 1-methyl-4-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]pyrrole-2-carboxylic acid.
What is the SMILES notation for 1-methyl-4-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]pyrrole-2-carboxylic acid?
The canonical SMILES for 1-methyl-4-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]pyrrole-2-carboxylic acid is CC1=CCN(S(=O)(=O)c2cc(C(=O)O)n(C)c2)CC1.
What is the InChIKey of 1-methyl-4-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]pyrrole-2-carboxylic acid?
The InChIKey is HWCMVSIADJCMES-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4S/c1-9-3-5-14(6-4-9)19(17,18)10-7-11(12(15)16)13(2)8-10/h3,7-8H,4-6H2,1-2H3,(H,15,16).
What are the key properties of 1-methyl-4-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]pyrrole-2-carboxylic acid?
1-methyl-4-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]pyrrole-2-carboxylic acid has a molecular weight of 284.34 g/mol, XLogP of 1.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]pyrrole-2-carboxylic acid is sourced from PubChem (CID 113437784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).