Ethyl 3-chloro-4-chlorosulfonyl-1-methylpyrrole-2-carboxylate;ethyl 3-chloro-1-methyl-4-sulfamoylpyrrole-2-carboxylate;methane

C₁₇H₂₄Cl₃N₃O₈S₂ — CID 158210903

About Ethyl 3-chloro-4-chlorosulfonyl-1-methylpyrrole-2-carboxylate;ethyl 3-chloro-1-methyl-4-sulfamoylpyrrole-2-carboxylate;methane

Ethyl 3-chloro-4-chlorosulfonyl-1-methylpyrrole-2-carboxylate;ethyl 3-chloro-1-methyl-4-sulfamoylpyrrole-2-carboxylate;methane (PubChem CID 158210903) has the molecular formula C₁₇H₂₄Cl₃N₃O₈S₂ and a molecular weight of 568.89 g/mol. Its IUPAC name is ethyl 3-chloro-4-chlorosulfonyl-1-methylpyrrole-2-carboxylate;ethyl 3-chloro-1-methyl-4-sulfamoylpyrrole-2-carboxylate;methane.

Molecular Properties

• Compound Name: Ethyl 3-chloro-4-chlorosulfonyl-1-methylpyrrole-2-carboxylate;ethyl 3-chloro-1-methyl-4-sulfamoylpyrrole-2-carboxylate;methane
• PubChem CID: 158210903
• Molecular Formula: C₁₇H₂₄Cl₃N₃O₈S₂
• Molecular Weight: 568.89 g/mol
• Exact Mass: 567.01
• IUPAC Name: ethyl 3-chloro-4-chlorosulfonyl-1-methylpyrrole-2-carboxylate;ethyl 3-chloro-1-methyl-4-sulfamoylpyrrole-2-carboxylate;methane
• SMILES: C.CCOC(=O)c1c(Cl)c(S(=O)(=O)Cl)cn1C.CCOC(=O)c1c(Cl)c(S(N)(=O)=O)cn1C
• InChI: InChI=1S/C8H9Cl2NO4S.C8H11ClN2O4S.CH4/c2*1-3-15-8(12)7-6(9)5(4-11(7)2)16(10,13)14;/h4H,3H2,1-2H3;4H,3H2,1-2H3,(H2,10,13,14);1H4
• InChIKey: GCBIOTOIUUGTLN-UHFFFAOYSA-N
• XLogP: 2.92
• TPSA: 156.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.89
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of Ethyl 3-chloro-4-chlorosulfonyl-1-methylpyrrole-2-carboxylate;ethyl 3-chloro-1-methyl-4-sulfamoylpyrrole-2-carboxylate;methane?

The IUPAC name of Ethyl 3-chloro-4-chlorosulfonyl-1-methylpyrrole-2-carboxylate;ethyl 3-chloro-1-methyl-4-sulfamoylpyrrole-2-carboxylate;methane (CID 158210903) is ethyl 3-chloro-4-chlorosulfonyl-1-methylpyrrole-2-carboxylate;ethyl 3-chloro-1-methyl-4-sulfamoylpyrrole-2-carboxylate;methane.

What is the SMILES notation for Ethyl 3-chloro-4-chlorosulfonyl-1-methylpyrrole-2-carboxylate;ethyl 3-chloro-1-methyl-4-sulfamoylpyrrole-2-carboxylate;methane?

The canonical SMILES for Ethyl 3-chloro-4-chlorosulfonyl-1-methylpyrrole-2-carboxylate;ethyl 3-chloro-1-methyl-4-sulfamoylpyrrole-2-carboxylate;methane is C.CCOC(=O)c1c(Cl)c(S(=O)(=O)Cl)cn1C.CCOC(=O)c1c(Cl)c(S(N)(=O)=O)cn1C.

What is the InChIKey of Ethyl 3-chloro-4-chlorosulfonyl-1-methylpyrrole-2-carboxylate;ethyl 3-chloro-1-methyl-4-sulfamoylpyrrole-2-carboxylate;methane?

The InChIKey is GCBIOTOIUUGTLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9Cl2NO4S.C8H11ClN2O4S.CH4/c2*1-3-15-8(12)7-6(9)5(4-11(7)2)16(10,13)14;/h4H,3H2,1-2H3;4H,3H2,1-2H3,(H2,10,13,14);1H4.

What are the key properties of Ethyl 3-chloro-4-chlorosulfonyl-1-methylpyrrole-2-carboxylate;ethyl 3-chloro-1-methyl-4-sulfamoylpyrrole-2-carboxylate;methane?

Ethyl 3-chloro-4-chlorosulfonyl-1-methylpyrrole-2-carboxylate;ethyl 3-chloro-1-methyl-4-sulfamoylpyrrole-2-carboxylate;methane has a molecular weight of 568.89 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for Ethyl 3-chloro-4-chlorosulfonyl-1-methylpyrrole-2-carboxylate;ethyl 3-chloro-1-methyl-4-sulfamoylpyrrole-2-carboxylate;methane is sourced from PubChem (CID 158210903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158210903 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.