4-[2-[(3Z)-3-benzylidene-5-(4-chlorophenyl)-2-oxopyrrol-1-yl]ethyl]benzenesulfonamide

C25H21ClN2O3S — CID 164946349

IUPAC4-[2-[(3Z)-3-benzylidene-5-(4-chlorophenyl)-2-oxopyrrol-1-yl]ethyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(CCN2C(=O)/C(=C\c3ccccc3)C=C2c2ccc(Cl)cc2)cc1
InChIInChI=1S/C25H21ClN2O3S/c26-22-10-8-20(9-11-22)24-17-21(16-19-4-2-1-3-5-19)25(29)28(24)15-14-18-6-12-23(13-7-18)32(27,30)31/h1-13,16-17H,14-15H2,(H2,27,30,31)/b21-16-
InChIKeyPSYBWIFPDUNDRE-PGMHBOJBSA-N
MW464.97 g/mol
LogP4.50
Rot. Bonds6

About 4-[2-[(3Z)-3-benzylidene-5-(4-chlorophenyl)-2-oxopyrrol-1-yl]ethyl]benzenesulfonamide

4-[2-[(3Z)-3-benzylidene-5-(4-chlorophenyl)-2-oxopyrrol-1-yl]ethyl]benzenesulfonamide (PubChem CID 164946349) has the molecular formula C25H21ClN2O3S and a molecular weight of 464.97 g/mol. Its IUPAC name is 4-[2-[(3Z)-3-benzylidene-5-(4-chlorophenyl)-2-oxopyrrol-1-yl]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[2-[(3Z)-3-benzylidene-5-(4-chlorophenyl)-2-oxopyrrol-1-yl]ethyl]benzenesulfonamide
PubChem CID164946349
Molecular FormulaC25H21ClN2O3S
Molecular Weight464.97 g/mol
Exact Mass464.10
IUPAC Name4-[2-[(3Z)-3-benzylidene-5-(4-chlorophenyl)-2-oxopyrrol-1-yl]ethyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(CCN2C(=O)/C(=C\c3ccccc3)C=C2c2ccc(Cl)cc2)cc1
InChIInChI=1S/C25H21ClN2O3S/c26-22-10-8-20(9-11-22)24-17-21(16-19-4-2-1-3-5-19)25(29)28(24)15-14-18-6-12-23(13-7-18)32(27,30)31/h1-13,16-17H,14-15H2,(H2,27,30,31)/b21-16-
InChIKeyPSYBWIFPDUNDRE-PGMHBOJBSA-N
XLogP4.50
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.97
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3Z)-3-benzylidene-5-(4-chlorophenyl)-2-oxopyrrol-1-yl]ethyl]benzenesulfonamide?
The IUPAC name of 4-[2-[(3Z)-3-benzylidene-5-(4-chlorophenyl)-2-oxopyrrol-1-yl]ethyl]benzenesulfonamide (CID 164946349) is 4-[2-[(3Z)-3-benzylidene-5-(4-chlorophenyl)-2-oxopyrrol-1-yl]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-[2-[(3Z)-3-benzylidene-5-(4-chlorophenyl)-2-oxopyrrol-1-yl]ethyl]benzenesulfonamide?
The canonical SMILES for 4-[2-[(3Z)-3-benzylidene-5-(4-chlorophenyl)-2-oxopyrrol-1-yl]ethyl]benzenesulfonamide is NS(=O)(=O)c1ccc(CCN2C(=O)/C(=C\c3ccccc3)C=C2c2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-[2-[(3Z)-3-benzylidene-5-(4-chlorophenyl)-2-oxopyrrol-1-yl]ethyl]benzenesulfonamide?
The InChIKey is PSYBWIFPDUNDRE-PGMHBOJBSA-N. The full InChI is InChI=1S/C25H21ClN2O3S/c26-22-10-8-20(9-11-22)24-17-21(16-19-4-2-1-3-5-19)25(29)28(24)15-14-18-6-12-23(13-7-18)32(27,30)31/h1-13,16-17H,14-15H2,(H2,27,30,31)/b21-16-.
What are the key properties of 4-[2-[(3Z)-3-benzylidene-5-(4-chlorophenyl)-2-oxopyrrol-1-yl]ethyl]benzenesulfonamide?
4-[2-[(3Z)-3-benzylidene-5-(4-chlorophenyl)-2-oxopyrrol-1-yl]ethyl]benzenesulfonamide has a molecular weight of 464.97 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(3Z)-3-benzylidene-5-(4-chlorophenyl)-2-oxopyrrol-1-yl]ethyl]benzenesulfonamide is sourced from PubChem (CID 164946349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).