methyl 5-(azepan-1-ylsulfonyl)-1-methylpyrrole-2-carboxylate

C13H20N2O4S — CID 2809931

IUPACmethyl 5-(azepan-1-ylsulfonyl)-1-methylpyrrole-2-carboxylate
SMILESCOC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)n1C
InChIInChI=1S/C13H20N2O4S/c1-14-11(13(16)19-2)7-8-12(14)20(17,18)15-9-5-3-4-6-10-15/h7-8H,3-6,9-10H2,1-2H3
InChIKeyLAHXPBCHYHQQEH-UHFFFAOYSA-N
MW300.38 g/mol
LogP1.38
Rot. Bonds3

About methyl 5-(azepan-1-ylsulfonyl)-1-methylpyrrole-2-carboxylate

methyl 5-(azepan-1-ylsulfonyl)-1-methylpyrrole-2-carboxylate (PubChem CID 2809931) has the molecular formula C13H20N2O4S and a molecular weight of 300.38 g/mol. Its IUPAC name is methyl 5-(azepan-1-ylsulfonyl)-1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(azepan-1-ylsulfonyl)-1-methylpyrrole-2-carboxylate
PubChem CID2809931
Molecular FormulaC13H20N2O4S
Molecular Weight300.38 g/mol
Exact Mass300.11
IUPAC Namemethyl 5-(azepan-1-ylsulfonyl)-1-methylpyrrole-2-carboxylate
SMILESCOC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)n1C
InChIInChI=1S/C13H20N2O4S/c1-14-11(13(16)19-2)7-8-12(14)20(17,18)15-9-5-3-4-6-10-15/h7-8H,3-6,9-10H2,1-2H3
InChIKeyLAHXPBCHYHQQEH-UHFFFAOYSA-N
XLogP1.38
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 5-{[4-(aminocarbonyl)piperidino]sulfonyl}-1-methyl-1H-pyrrole-2-carboxylate
CID 2809929
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
methyl 5-[(benzylamino)sulfonyl]-1-methyl-1H-pyrrole-2-carboxylate
CID 2810316
5-(1-azepanylsulfonyl)-1-methyl-1H-pyrrole-2-carboxylic acid
CID 2810323
Ethyl 1-methyl-4-(1-pyrrolidinylsulfonyl)-1H-pyrrole-2-carboxylate
CID 6623801
Methyl 4-(cyclohexylsulfamoyl)-1-methylpyrrole-2-carboxylate
CID 22515634
Ethyl 1-methyl-4-(morpholine-4-sulfonyl)-1H-pyrrole-2-carboxylate
CID 22515810
methyl 1-methyl-5-[(4-methylpiperazino)sulfonyl]-1H-pyrrole-2-carboxylate
CID 2809930
methyl 5-{[4-(4-fluorobenzyl)-1,4-diazepan-1-yl]sulfonyl}-1-methyl-1H-pyrrole-2-carboxylate
CID 2810189
methyl 1-methyl-5-{[(pyridin-2-ylmethyl)amino]sulfonyl}-1H-pyrrole-2-carboxylate
CID 2810191

Frequently Asked Questions

What is the IUPAC name of methyl 5-(azepan-1-ylsulfonyl)-1-methylpyrrole-2-carboxylate?
The IUPAC name of methyl 5-(azepan-1-ylsulfonyl)-1-methylpyrrole-2-carboxylate (CID 2809931) is methyl 5-(azepan-1-ylsulfonyl)-1-methylpyrrole-2-carboxylate.
What is the SMILES notation for methyl 5-(azepan-1-ylsulfonyl)-1-methylpyrrole-2-carboxylate?
The canonical SMILES for methyl 5-(azepan-1-ylsulfonyl)-1-methylpyrrole-2-carboxylate is COC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)n1C.
What is the InChIKey of methyl 5-(azepan-1-ylsulfonyl)-1-methylpyrrole-2-carboxylate?
The InChIKey is LAHXPBCHYHQQEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4S/c1-14-11(13(16)19-2)7-8-12(14)20(17,18)15-9-5-3-4-6-10-15/h7-8H,3-6,9-10H2,1-2H3.
What are the key properties of methyl 5-(azepan-1-ylsulfonyl)-1-methylpyrrole-2-carboxylate?
methyl 5-(azepan-1-ylsulfonyl)-1-methylpyrrole-2-carboxylate has a molecular weight of 300.38 g/mol, XLogP of 1.38, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(azepan-1-ylsulfonyl)-1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 2809931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).