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

C19H18ClNO4S — CID 51359180

IUPACethyl 1-(4-chlorophenyl)sulfonyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate
SMILESCCOC(=O)C1=CCN(S(=O)(=O)c2ccc(Cl)cc2)C1c1ccccc1
InChIInChI=1S/C19H18ClNO4S/c1-2-25-19(22)17-12-13-21(18(17)14-6-4-3-5-7-14)26(23,24)16-10-8-15(20)9-11-16/h3-12,18H,2,13H2,1H3
InChIKeySFTQKTDOOWVEPG-UHFFFAOYSA-N
MW391.88 g/mol
LogP3.58
Rot. Bonds5

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

ethyl 1-(4-chlorophenyl)sulfonyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate (PubChem CID 51359180) has the molecular formula C19H18ClNO4S and a molecular weight of 391.88 g/mol. Its IUPAC name is ethyl 1-(4-chlorophenyl)sulfonyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-chlorophenyl)sulfonyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate
PubChem CID51359180
Molecular FormulaC19H18ClNO4S
Molecular Weight391.88 g/mol
Exact Mass391.06
IUPAC Nameethyl 1-(4-chlorophenyl)sulfonyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate
SMILESCCOC(=O)C1=CCN(S(=O)(=O)c2ccc(Cl)cc2)C1c1ccccc1
InChIInChI=1S/C19H18ClNO4S/c1-2-25-19(22)17-12-13-21(18(17)14-6-4-3-5-7-14)26(23,24)16-10-8-15(20)9-11-16/h3-12,18H,2,13H2,1H3
InChIKeySFTQKTDOOWVEPG-UHFFFAOYSA-N
XLogP3.58
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.88
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-chlorophenyl)sulfonyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate?
The IUPAC name of ethyl 1-(4-chlorophenyl)sulfonyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate (CID 51359180) is ethyl 1-(4-chlorophenyl)sulfonyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate.
What is the SMILES notation for ethyl 1-(4-chlorophenyl)sulfonyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate?
The canonical SMILES for ethyl 1-(4-chlorophenyl)sulfonyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate is CCOC(=O)C1=CCN(S(=O)(=O)c2ccc(Cl)cc2)C1c1ccccc1.
What is the InChIKey of ethyl 1-(4-chlorophenyl)sulfonyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate?
The InChIKey is SFTQKTDOOWVEPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClNO4S/c1-2-25-19(22)17-12-13-21(18(17)14-6-4-3-5-7-14)26(23,24)16-10-8-15(20)9-11-16/h3-12,18H,2,13H2,1H3.
What are the key properties of ethyl 1-(4-chlorophenyl)sulfonyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate?
ethyl 1-(4-chlorophenyl)sulfonyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate has a molecular weight of 391.88 g/mol, XLogP of 3.58, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-chlorophenyl)sulfonyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate is sourced from PubChem (CID 51359180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).