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

C17H24Cl3N3O8S2 — CID 158210903

IUPACethyl 3-chloro-4-chlorosulfonyl-1-methylpyrrole-2-carboxylate;ethyl 3-chloro-1-methyl-4-sulfamoylpyrrole-2-carboxylate;methane
SMILESC.CCOC(=O)c1c(Cl)c(S(=O)(=O)Cl)cn1C.CCOC(=O)c1c(Cl)c(S(N)(=O)=O)cn1C
InChIInChI=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
InChIKeyGCBIOTOIUUGTLN-UHFFFAOYSA-N
MW568.89 g/mol
LogP2.92
Rot. Bonds6

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 Nameethyl 3-chloro-4-chlorosulfonyl-1-methylpyrrole-2-carboxylate;ethyl 3-chloro-1-methyl-4-sulfamoylpyrrole-2-carboxylate;methane
PubChem CID158210903
Molecular FormulaC17H24Cl3N3O8S2
Molecular Weight568.89 g/mol
Exact Mass567.01
IUPAC Nameethyl 3-chloro-4-chlorosulfonyl-1-methylpyrrole-2-carboxylate;ethyl 3-chloro-1-methyl-4-sulfamoylpyrrole-2-carboxylate;methane
SMILESC.CCOC(=O)c1c(Cl)c(S(=O)(=O)Cl)cn1C.CCOC(=O)c1c(Cl)c(S(N)(=O)=O)cn1C
InChIInChI=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
InChIKeyGCBIOTOIUUGTLN-UHFFFAOYSA-N
XLogP2.92
TPSA156.76 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.89
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze ethyl 3-chloro-4-chlorosulfonyl-1-methylpyrrole-2-carboxylate;ethyl 3-chloro-1-methyl-4-sulfamoylpyrrole-2-carboxylate;methane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 3-ethenyl-1-methyl-4-sulfamoylpyrrole-2-carboxylate
CID 146607723
ethyl 2,5-dichloro-3-chlorosulfonylbenzoate
CID 43436811
ethyl 4-chloro-3-sulfamoylbenzoate
CID 15938945
methyl 4-[[(2R)-butan-2-yl]sulfamoyl]-3-chloro-1-methylpyrrole-2-carboxylate
CID 121294803
ethyl 4-amino-3-hydroxy-1-methylpyrrole-2-carboxylate
CID 54696576
3-chlorosulfonyl-5-ethoxycarbonylbenzoic acid
CID 87513619
ethyl 4-amino-3-ethenyl-1-methylpyrrole-2-carboxylate
CID 146496132
ethyl 3-fluoro-1-methyl-4-[(1,1,1-trifluoro-3-hydroxypropan-2-yl)sulfamoyl]pyrrole-2-carboxylate
CID 175092780
3-ethenyl-1-methyl-4-sulfamoylpyrrole-2-carboxylic acid
CID 163846396
methyl 3-chloro-4-chlorosulfonyl-1-propan-2-ylpyrrole-2-carboxylate
CID 121294870
methyl 3-chloro-1-methyl-4-[[(2R)-1,1,1-trifluoropropan-2-yl]sulfamoyl]pyrrole-2-carboxylate
CID 118295499
3-chloro-N-(6-chloro-5-fluoro-2-pyridinyl)-1-methyl-4-sulfamoylpyrrole-2-carboxamide
CID 166687312

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).