5-(azepan-1-ylsulfonyl)-1-methylpyrrole-2-carboxylic acid

C12H18N2O4S — CID 2810323

IUPAC5-(azepan-1-ylsulfonyl)-1-methylpyrrole-2-carboxylic acid
SMILESCn1c(C(=O)O)ccc1S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C12H18N2O4S/c1-13-10(12(15)16)6-7-11(13)19(17,18)14-8-4-2-3-5-9-14/h6-7H,2-5,8-9H2,1H3,(H,15,16)
InChIKeyXOGNCJMRMANCGF-UHFFFAOYSA-N
MW286.35 g/mol
LogP1.29
Rot. Bonds3

About 5-(azepan-1-ylsulfonyl)-1-methylpyrrole-2-carboxylic acid

5-(azepan-1-ylsulfonyl)-1-methylpyrrole-2-carboxylic acid (PubChem CID 2810323) has the molecular formula C12H18N2O4S and a molecular weight of 286.35 g/mol. Its IUPAC name is 5-(azepan-1-ylsulfonyl)-1-methylpyrrole-2-carboxylic acid.

Molecular Properties

Compound Name5-(azepan-1-ylsulfonyl)-1-methylpyrrole-2-carboxylic acid
PubChem CID2810323
Molecular FormulaC12H18N2O4S
Molecular Weight286.35 g/mol
Exact Mass286.10
IUPAC Name5-(azepan-1-ylsulfonyl)-1-methylpyrrole-2-carboxylic acid
SMILESCn1c(C(=O)O)ccc1S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C12H18N2O4S/c1-13-10(12(15)16)6-7-11(13)19(17,18)14-8-4-2-3-5-9-14/h6-7H,2-5,8-9H2,1H3,(H,15,16)
InChIKeyXOGNCJMRMANCGF-UHFFFAOYSA-N
XLogP1.29
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 ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 5-(azepan-1-ylsulfonyl)-1-methyl-1H-pyrrole-2-carboxylate
CID 2809931
5-[(dibenzylamino)sulfonyl]-1-methyl-1H-pyrrole-2-carboxylic acid
CID 2810320
methyl 5-{[4-(2-hydroxyethyl)piperazino]sulfonyl}-1-methyl-1H-pyrrole-2-carboxylate
CID 2809932
Methyl 5-(4-hydroxypiperidin-1-yl)sulfonyl-1-methylpyrrole-2-carboxylate
CID 2810186
Methyl 5-[[(1,1-dimethylethyl)amino]sulfonyl]-1-methyl-1H-pyrrole-2-carboxylate
CID 2810314
1-methyl-4-(pyrrolidine-1-sulfonyl)-1H-pyrrole-2-carboxylic acid
CID 8899665
methyl 1-methyl-5-[(4-methylpiperazino)sulfonyl]-1H-pyrrole-2-carboxylate
CID 2809930
methyl 5-{[benzyl(2-hydroxyethyl)amino]sulfonyl}-1-methyl-1H-pyrrole-2-carboxylate
CID 2810313
methyl 4-(azepane-1-sulfonyl)-1-methyl-1H-pyrrole-2-carboxylate
CID 22515648
1-methyl-4-(morpholin-4-ylsulfonyl)-1H-pyrrole-2-carboxylic acid
CID 8899740
1-Methyl-5-sulphamoyl-1H-pyrrole-2-carboxylic acid
CID 2743018
methyl 5-[(4-benzyl-1,4-diazepan-1-yl)sulfonyl]-1-methyl-1H-pyrrole-2-carboxylate
CID 2810188

Frequently Asked Questions

What is the IUPAC name of 5-(azepan-1-ylsulfonyl)-1-methylpyrrole-2-carboxylic acid?
The IUPAC name of 5-(azepan-1-ylsulfonyl)-1-methylpyrrole-2-carboxylic acid (CID 2810323) is 5-(azepan-1-ylsulfonyl)-1-methylpyrrole-2-carboxylic acid.
What is the SMILES notation for 5-(azepan-1-ylsulfonyl)-1-methylpyrrole-2-carboxylic acid?
The canonical SMILES for 5-(azepan-1-ylsulfonyl)-1-methylpyrrole-2-carboxylic acid is Cn1c(C(=O)O)ccc1S(=O)(=O)N1CCCCCC1.
What is the InChIKey of 5-(azepan-1-ylsulfonyl)-1-methylpyrrole-2-carboxylic acid?
The InChIKey is XOGNCJMRMANCGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4S/c1-13-10(12(15)16)6-7-11(13)19(17,18)14-8-4-2-3-5-9-14/h6-7H,2-5,8-9H2,1H3,(H,15,16).
What are the key properties of 5-(azepan-1-ylsulfonyl)-1-methylpyrrole-2-carboxylic acid?
5-(azepan-1-ylsulfonyl)-1-methylpyrrole-2-carboxylic acid has a molecular weight of 286.35 g/mol, XLogP of 1.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azepan-1-ylsulfonyl)-1-methylpyrrole-2-carboxylic acid is sourced from PubChem (CID 2810323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).