ethyl 3-[4-[2-(benzenesulfonamido)ethyl]phenyl]-4-cyano-5-ethyl-1-methylpyrrole-2-carboxylate

C25H27N3O4S — CID 70335197

IUPACethyl 3-[4-[2-(benzenesulfonamido)ethyl]phenyl]-4-cyano-5-ethyl-1-methylpyrrole-2-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(CCNS(=O)(=O)c3ccccc3)cc2)c(C#N)c(CC)n1C
InChIInChI=1S/C25H27N3O4S/c1-4-22-21(17-26)23(24(28(22)3)25(29)32-5-2)19-13-11-18(12-14-19)15-16-27-33(30,31)20-9-7-6-8-10-20/h6-14,27H,4-5,15-16H2,1-3H3
InChIKeyOWZXDAUQNCQZRS-UHFFFAOYSA-N
MW465.58 g/mol
LogP3.82
Rot. Bonds9

About ethyl 3-[4-[2-(benzenesulfonamido)ethyl]phenyl]-4-cyano-5-ethyl-1-methylpyrrole-2-carboxylate

ethyl 3-[4-[2-(benzenesulfonamido)ethyl]phenyl]-4-cyano-5-ethyl-1-methylpyrrole-2-carboxylate (PubChem CID 70335197) has the molecular formula C25H27N3O4S and a molecular weight of 465.58 g/mol. Its IUPAC name is ethyl 3-[4-[2-(benzenesulfonamido)ethyl]phenyl]-4-cyano-5-ethyl-1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[4-[2-(benzenesulfonamido)ethyl]phenyl]-4-cyano-5-ethyl-1-methylpyrrole-2-carboxylate
PubChem CID70335197
Molecular FormulaC25H27N3O4S
Molecular Weight465.58 g/mol
Exact Mass465.17
IUPAC Nameethyl 3-[4-[2-(benzenesulfonamido)ethyl]phenyl]-4-cyano-5-ethyl-1-methylpyrrole-2-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(CCNS(=O)(=O)c3ccccc3)cc2)c(C#N)c(CC)n1C
InChIInChI=1S/C25H27N3O4S/c1-4-22-21(17-26)23(24(28(22)3)25(29)32-5-2)19-13-11-18(12-14-19)15-16-27-33(30,31)20-9-7-6-8-10-20/h6-14,27H,4-5,15-16H2,1-3H3
InChIKeyOWZXDAUQNCQZRS-UHFFFAOYSA-N
XLogP3.82
TPSA101.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.58
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[2-(benzenesulfonamido)ethyl]phenyl]-4-cyano-5-ethyl-1-methylpyrrole-2-carboxylate?
The IUPAC name of ethyl 3-[4-[2-(benzenesulfonamido)ethyl]phenyl]-4-cyano-5-ethyl-1-methylpyrrole-2-carboxylate (CID 70335197) is ethyl 3-[4-[2-(benzenesulfonamido)ethyl]phenyl]-4-cyano-5-ethyl-1-methylpyrrole-2-carboxylate.
What is the SMILES notation for ethyl 3-[4-[2-(benzenesulfonamido)ethyl]phenyl]-4-cyano-5-ethyl-1-methylpyrrole-2-carboxylate?
The canonical SMILES for ethyl 3-[4-[2-(benzenesulfonamido)ethyl]phenyl]-4-cyano-5-ethyl-1-methylpyrrole-2-carboxylate is CCOC(=O)c1c(-c2ccc(CCNS(=O)(=O)c3ccccc3)cc2)c(C#N)c(CC)n1C.
What is the InChIKey of ethyl 3-[4-[2-(benzenesulfonamido)ethyl]phenyl]-4-cyano-5-ethyl-1-methylpyrrole-2-carboxylate?
The InChIKey is OWZXDAUQNCQZRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O4S/c1-4-22-21(17-26)23(24(28(22)3)25(29)32-5-2)19-13-11-18(12-14-19)15-16-27-33(30,31)20-9-7-6-8-10-20/h6-14,27H,4-5,15-16H2,1-3H3.
What are the key properties of ethyl 3-[4-[2-(benzenesulfonamido)ethyl]phenyl]-4-cyano-5-ethyl-1-methylpyrrole-2-carboxylate?
ethyl 3-[4-[2-(benzenesulfonamido)ethyl]phenyl]-4-cyano-5-ethyl-1-methylpyrrole-2-carboxylate has a molecular weight of 465.58 g/mol, XLogP of 3.82, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[2-(benzenesulfonamido)ethyl]phenyl]-4-cyano-5-ethyl-1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 70335197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).