ethyl 1-(2-chlorophenyl)sulfonyl-2-(3,4-dichlorophenyl)-2,5-dihydropyrrole-3-carboxylate

C19H16Cl3NO4S — CID 51359122

IUPACethyl 1-(2-chlorophenyl)sulfonyl-2-(3,4-dichlorophenyl)-2,5-dihydropyrrole-3-carboxylate
SMILESCCOC(=O)C1=CCN(S(=O)(=O)c2ccccc2Cl)C1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H16Cl3NO4S/c1-2-27-19(24)13-9-10-23(18(13)12-7-8-14(20)16(22)11-12)28(25,26)17-6-4-3-5-15(17)21/h3-9,11,18H,2,10H2,1H3
InChIKeyLHWWSJPRLFRVHJ-UHFFFAOYSA-N
MW460.77 g/mol
LogP4.88
Rot. Bonds5

About ethyl 1-(2-chlorophenyl)sulfonyl-2-(3,4-dichlorophenyl)-2,5-dihydropyrrole-3-carboxylate

ethyl 1-(2-chlorophenyl)sulfonyl-2-(3,4-dichlorophenyl)-2,5-dihydropyrrole-3-carboxylate (PubChem CID 51359122) has the molecular formula C19H16Cl3NO4S and a molecular weight of 460.77 g/mol. Its IUPAC name is ethyl 1-(2-chlorophenyl)sulfonyl-2-(3,4-dichlorophenyl)-2,5-dihydropyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-chlorophenyl)sulfonyl-2-(3,4-dichlorophenyl)-2,5-dihydropyrrole-3-carboxylate
PubChem CID51359122
Molecular FormulaC19H16Cl3NO4S
Molecular Weight460.77 g/mol
Exact Mass458.99
IUPAC Nameethyl 1-(2-chlorophenyl)sulfonyl-2-(3,4-dichlorophenyl)-2,5-dihydropyrrole-3-carboxylate
SMILESCCOC(=O)C1=CCN(S(=O)(=O)c2ccccc2Cl)C1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H16Cl3NO4S/c1-2-27-19(24)13-9-10-23(18(13)12-7-8-14(20)16(22)11-12)28(25,26)17-6-4-3-5-15(17)21/h3-9,11,18H,2,10H2,1H3
InChIKeyLHWWSJPRLFRVHJ-UHFFFAOYSA-N
XLogP4.88
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.77
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 1-(2-chlorophenyl)sulfonyl-2-(3,4-dichlorophenyl)-2,5-dihydropyrrole-3-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-chlorophenyl)sulfonyl-2-(3,4-dichlorophenyl)-2,5-dihydropyrrole-3-carboxylate?
The IUPAC name of ethyl 1-(2-chlorophenyl)sulfonyl-2-(3,4-dichlorophenyl)-2,5-dihydropyrrole-3-carboxylate (CID 51359122) is ethyl 1-(2-chlorophenyl)sulfonyl-2-(3,4-dichlorophenyl)-2,5-dihydropyrrole-3-carboxylate.
What is the SMILES notation for ethyl 1-(2-chlorophenyl)sulfonyl-2-(3,4-dichlorophenyl)-2,5-dihydropyrrole-3-carboxylate?
The canonical SMILES for ethyl 1-(2-chlorophenyl)sulfonyl-2-(3,4-dichlorophenyl)-2,5-dihydropyrrole-3-carboxylate is CCOC(=O)C1=CCN(S(=O)(=O)c2ccccc2Cl)C1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of ethyl 1-(2-chlorophenyl)sulfonyl-2-(3,4-dichlorophenyl)-2,5-dihydropyrrole-3-carboxylate?
The InChIKey is LHWWSJPRLFRVHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl3NO4S/c1-2-27-19(24)13-9-10-23(18(13)12-7-8-14(20)16(22)11-12)28(25,26)17-6-4-3-5-15(17)21/h3-9,11,18H,2,10H2,1H3.
What are the key properties of ethyl 1-(2-chlorophenyl)sulfonyl-2-(3,4-dichlorophenyl)-2,5-dihydropyrrole-3-carboxylate?
ethyl 1-(2-chlorophenyl)sulfonyl-2-(3,4-dichlorophenyl)-2,5-dihydropyrrole-3-carboxylate has a molecular weight of 460.77 g/mol, XLogP of 4.88, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-chlorophenyl)sulfonyl-2-(3,4-dichlorophenyl)-2,5-dihydropyrrole-3-carboxylate is sourced from PubChem (CID 51359122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).