methyl 4-(azepan-1-ylsulfonyl)-1-methylpyrrole-2-carboxylate

C13H20N2O4S — CID 22515648

IUPACmethyl 4-(azepan-1-ylsulfonyl)-1-methylpyrrole-2-carboxylate
SMILESCOC(=O)c1cc(S(=O)(=O)N2CCCCCC2)cn1C
InChIInChI=1S/C13H20N2O4S/c1-14-10-11(9-12(14)13(16)19-2)20(17,18)15-7-5-3-4-6-8-15/h9-10H,3-8H2,1-2H3
InChIKeyICJVZKQXLJWUIT-UHFFFAOYSA-N
MW300.38 g/mol
LogP1.38
Rot. Bonds3

About methyl 4-(azepan-1-ylsulfonyl)-1-methylpyrrole-2-carboxylate

methyl 4-(azepan-1-ylsulfonyl)-1-methylpyrrole-2-carboxylate (PubChem CID 22515648) has the molecular formula C13H20N2O4S and a molecular weight of 300.38 g/mol. Its IUPAC name is methyl 4-(azepan-1-ylsulfonyl)-1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(azepan-1-ylsulfonyl)-1-methylpyrrole-2-carboxylate
PubChem CID22515648
Molecular FormulaC13H20N2O4S
Molecular Weight300.38 g/mol
Exact Mass300.11
IUPAC Namemethyl 4-(azepan-1-ylsulfonyl)-1-methylpyrrole-2-carboxylate
SMILESCOC(=O)c1cc(S(=O)(=O)N2CCCCCC2)cn1C
InChIInChI=1S/C13H20N2O4S/c1-14-10-11(9-12(14)13(16)19-2)20(17,18)15-7-5-3-4-6-8-15/h9-10H,3-8H2,1-2H3
InChIKeyICJVZKQXLJWUIT-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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Frequently Asked Questions

What is the IUPAC name of methyl 4-(azepan-1-ylsulfonyl)-1-methylpyrrole-2-carboxylate?
The IUPAC name of methyl 4-(azepan-1-ylsulfonyl)-1-methylpyrrole-2-carboxylate (CID 22515648) is methyl 4-(azepan-1-ylsulfonyl)-1-methylpyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-(azepan-1-ylsulfonyl)-1-methylpyrrole-2-carboxylate?
The canonical SMILES for methyl 4-(azepan-1-ylsulfonyl)-1-methylpyrrole-2-carboxylate is COC(=O)c1cc(S(=O)(=O)N2CCCCCC2)cn1C.
What is the InChIKey of methyl 4-(azepan-1-ylsulfonyl)-1-methylpyrrole-2-carboxylate?
The InChIKey is ICJVZKQXLJWUIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4S/c1-14-10-11(9-12(14)13(16)19-2)20(17,18)15-7-5-3-4-6-8-15/h9-10H,3-8H2,1-2H3.
What are the key properties of methyl 4-(azepan-1-ylsulfonyl)-1-methylpyrrole-2-carboxylate?
methyl 4-(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 4-(azepan-1-ylsulfonyl)-1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 22515648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).