1-methyl-4-(3-methylpiperidin-1-yl)sulfonylpyrrole-2-carboxylic acid

C12H18N2O4S — CID 16780683

IUPAC1-methyl-4-(3-methylpiperidin-1-yl)sulfonylpyrrole-2-carboxylic acid
SMILESCC1CCCN(S(=O)(=O)c2cc(C(=O)O)n(C)c2)C1
InChIInChI=1S/C12H18N2O4S/c1-9-4-3-5-14(7-9)19(17,18)10-6-11(12(15)16)13(2)8-10/h6,8-9H,3-5,7H2,1-2H3,(H,15,16)
InChIKeyVVDVFINHBVRBOY-UHFFFAOYSA-N
MW286.35 g/mol
LogP1.14
Rot. Bonds3

About 1-methyl-4-(3-methylpiperidin-1-yl)sulfonylpyrrole-2-carboxylic acid

1-methyl-4-(3-methylpiperidin-1-yl)sulfonylpyrrole-2-carboxylic acid (PubChem CID 16780683) has the molecular formula C12H18N2O4S and a molecular weight of 286.35 g/mol. Its IUPAC name is 1-methyl-4-(3-methylpiperidin-1-yl)sulfonylpyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-methyl-4-(3-methylpiperidin-1-yl)sulfonylpyrrole-2-carboxylic acid
PubChem CID16780683
Molecular FormulaC12H18N2O4S
Molecular Weight286.35 g/mol
Exact Mass286.10
IUPAC Name1-methyl-4-(3-methylpiperidin-1-yl)sulfonylpyrrole-2-carboxylic acid
SMILESCC1CCCN(S(=O)(=O)c2cc(C(=O)O)n(C)c2)C1
InChIInChI=1S/C12H18N2O4S/c1-9-4-3-5-14(7-9)19(17,18)10-6-11(12(15)16)13(2)8-10/h6,8-9H,3-5,7H2,1-2H3,(H,15,16)
InChIKeyVVDVFINHBVRBOY-UHFFFAOYSA-N
XLogP1.14
TPSA79.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-methyl-4-(4-methylazepan-1-yl)sulfonylpyrrole-2-carboxylic acid
CID 63623741
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)sulfonylpyrrol-2-yl]-(3-methylpiperazin-1-yl)methanone
CID 119578457
N-(3,5-dimethylphenyl)-1-methyl-4-[(3S)-3-methylpiperidin-1-yl]sulfonylpyrrole-2-carboxamide
CID 95074371
1-methyl-N-[2-(methylamino)propyl]-4-(3-methylpiperidin-1-yl)sulfonylpyrrole-2-carboxamide
CID 120827627
4-[3-(2-hydroxyethyl)piperidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylic acid
CID 107214986
[1-methyl-4-(3-methylpiperidin-1-yl)sulfonylpyrrol-2-yl]-(3-methylpiperazin-1-yl)methanone;hydrochloride
CID 119578456
N-(3-amino-2,2-dimethylpropyl)-N,1-dimethyl-4-(3-methylpiperidin-1-yl)sulfonylpyrrole-2-carboxamide
CID 119654643
4-(3-aminopyrrolidin-1-yl)sulfonyl-1-methylpyrrole-2-carboxylic acid
CID 55029596
N-(2-ethylphenyl)-1-methyl-4-(3-methylpiperidin-1-yl)sulfonylpyrrole-2-carboxamide
CID 53087291
ethyl 4-[[1-methyl-4-[(3S)-3-methylpiperidin-1-yl]sulfonylpyrrole-2-carbonyl]amino]benzoate
CID 93059386
1-methyl-4-(3-methylpiperidin-1-yl)sulfonyl-N-(2-pyrrolidin-3-ylethyl)pyrrole-2-carboxamide
CID 119535688

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(3-methylpiperidin-1-yl)sulfonylpyrrole-2-carboxylic acid?
The IUPAC name of 1-methyl-4-(3-methylpiperidin-1-yl)sulfonylpyrrole-2-carboxylic acid (CID 16780683) is 1-methyl-4-(3-methylpiperidin-1-yl)sulfonylpyrrole-2-carboxylic acid.
What is the SMILES notation for 1-methyl-4-(3-methylpiperidin-1-yl)sulfonylpyrrole-2-carboxylic acid?
The canonical SMILES for 1-methyl-4-(3-methylpiperidin-1-yl)sulfonylpyrrole-2-carboxylic acid is CC1CCCN(S(=O)(=O)c2cc(C(=O)O)n(C)c2)C1.
What is the InChIKey of 1-methyl-4-(3-methylpiperidin-1-yl)sulfonylpyrrole-2-carboxylic acid?
The InChIKey is VVDVFINHBVRBOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4S/c1-9-4-3-5-14(7-9)19(17,18)10-6-11(12(15)16)13(2)8-10/h6,8-9H,3-5,7H2,1-2H3,(H,15,16).
What are the key properties of 1-methyl-4-(3-methylpiperidin-1-yl)sulfonylpyrrole-2-carboxylic acid?
1-methyl-4-(3-methylpiperidin-1-yl)sulfonylpyrrole-2-carboxylic acid has a molecular weight of 286.35 g/mol, XLogP of 1.14, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(3-methylpiperidin-1-yl)sulfonylpyrrole-2-carboxylic acid is sourced from PubChem (CID 16780683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).