1-methyl-4-(4-methylazepan-1-yl)sulfonylpyrrole-2-carboxylic acid

C13H20N2O4S — CID 63623741

IUPAC1-methyl-4-(4-methylazepan-1-yl)sulfonylpyrrole-2-carboxylic acid
SMILESCC1CCCN(S(=O)(=O)c2cc(C(=O)O)n(C)c2)CC1
InChIInChI=1S/C13H20N2O4S/c1-10-4-3-6-15(7-5-10)20(18,19)11-8-12(13(16)17)14(2)9-11/h8-10H,3-7H2,1-2H3,(H,16,17)
InChIKeyJAFNWIAQAGORCD-UHFFFAOYSA-N
MW300.38 g/mol
LogP1.53
Rot. Bonds3

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

1-methyl-4-(4-methylazepan-1-yl)sulfonylpyrrole-2-carboxylic acid (PubChem CID 63623741) has the molecular formula C13H20N2O4S and a molecular weight of 300.38 g/mol. Its IUPAC name is 1-methyl-4-(4-methylazepan-1-yl)sulfonylpyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-methyl-4-(4-methylazepan-1-yl)sulfonylpyrrole-2-carboxylic acid
PubChem CID63623741
Molecular FormulaC13H20N2O4S
Molecular Weight300.38 g/mol
Exact Mass300.11
IUPAC Name1-methyl-4-(4-methylazepan-1-yl)sulfonylpyrrole-2-carboxylic acid
SMILESCC1CCCN(S(=O)(=O)c2cc(C(=O)O)n(C)c2)CC1
InChIInChI=1S/C13H20N2O4S/c1-10-4-3-6-15(7-5-10)20(18,19)11-8-12(13(16)17)14(2)9-11/h8-10H,3-7H2,1-2H3,(H,16,17)
InChIKeyJAFNWIAQAGORCD-UHFFFAOYSA-N
XLogP1.53
TPSA79.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-methyl-4-(3-methylpiperidin-1-yl)sulfonylpyrrole-2-carboxylic acid
CID 16780683
4-[[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]sulfonyl]-1-methylpyrrole-2-carboxylic acid
CID 99603317
N-cyclohexyl-1-methyl-4-(4-methylpiperidin-1-yl)sulfonylpyrrole-2-carboxamide
CID 53087255
4-(4-cyclopropylpiperazin-1-yl)sulfonyl-1-methylpyrrole-2-carboxylic acid
CID 60951652
1-methyl-4-(4-methylpiperidin-1-yl)sulfonyl-N-phenylpyrrole-2-carboxamide
CID 53087280
1-ethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrrole-2-carboxylic acid
CID 43644162
4-(3-aminopyrrolidin-1-yl)sulfonyl-1-methylpyrrole-2-carboxylic acid
CID 55029596
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
CID 119578457
[1-methyl-4-(3-methylpiperidin-1-yl)sulfonylpyrrol-2-yl]-(3-methylpiperazin-1-yl)methanone;hydrochloride
CID 119578456
4-(4-ethylpiperazin-1-yl)sulfonyl-1-methylpyrrole-2-carboxylic acid
CID 16780059
4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-1-methylpyrrole-2-carboxylic acid
CID 82752043

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(4-methylazepan-1-yl)sulfonylpyrrole-2-carboxylic acid?
The IUPAC name of 1-methyl-4-(4-methylazepan-1-yl)sulfonylpyrrole-2-carboxylic acid (CID 63623741) is 1-methyl-4-(4-methylazepan-1-yl)sulfonylpyrrole-2-carboxylic acid.
What is the SMILES notation for 1-methyl-4-(4-methylazepan-1-yl)sulfonylpyrrole-2-carboxylic acid?
The canonical SMILES for 1-methyl-4-(4-methylazepan-1-yl)sulfonylpyrrole-2-carboxylic acid is CC1CCCN(S(=O)(=O)c2cc(C(=O)O)n(C)c2)CC1.
What is the InChIKey of 1-methyl-4-(4-methylazepan-1-yl)sulfonylpyrrole-2-carboxylic acid?
The InChIKey is JAFNWIAQAGORCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4S/c1-10-4-3-6-15(7-5-10)20(18,19)11-8-12(13(16)17)14(2)9-11/h8-10H,3-7H2,1-2H3,(H,16,17).
What are the key properties of 1-methyl-4-(4-methylazepan-1-yl)sulfonylpyrrole-2-carboxylic acid?
1-methyl-4-(4-methylazepan-1-yl)sulfonylpyrrole-2-carboxylic acid has a molecular weight of 300.38 g/mol, XLogP of 1.53, 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-methylazepan-1-yl)sulfonylpyrrole-2-carboxylic acid is sourced from PubChem (CID 63623741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).