2-(5-chlorothiophen-2-yl)-N-[1-[2-fluoro-4-(2-nitrophenyl)phenyl]-5-oxo-2H-pyrrol-4-yl]ethanesulfonamide

C22H17ClFN3O5S2 — CID 90812145

About 2-(5-chlorothiophen-2-yl)-N-[1-[2-fluoro-4-(2-nitrophenyl)phenyl]-5-oxo-2H-pyrrol-4-yl]ethanesulfonamide

2-(5-chlorothiophen-2-yl)-N-[1-[2-fluoro-4-(2-nitrophenyl)phenyl]-5-oxo-2H-pyrrol-4-yl]ethanesulfonamide (PubChem CID 90812145) has the molecular formula C22H17ClFN3O5S2 and a molecular weight of 521.98 g/mol. Its IUPAC name is 2-(5-chlorothiophen-2-yl)-N-[1-[2-fluoro-4-(2-nitrophenyl)phenyl]-5-oxo-2H-pyrrol-4-yl]ethanesulfonamide.

Molecular Properties

• Compound Name: 2-(5-chlorothiophen-2-yl)-N-[1-[2-fluoro-4-(2-nitrophenyl)phenyl]-5-oxo-2H-pyrrol-4-yl]ethanesulfonamide
• PubChem CID: 90812145
• Molecular Formula: C22H17ClFN3O5S2
• Molecular Weight: 521.98 g/mol
• Exact Mass: 521.03
• IUPAC Name: 2-(5-chlorothiophen-2-yl)-N-[1-[2-fluoro-4-(2-nitrophenyl)phenyl]-5-oxo-2H-pyrrol-4-yl]ethanesulfonamide
• SMILES: O=C1C(NS(=O)(=O)CCc2ccc(Cl)s2)=CCN1c1ccc(-c2ccccc2[N+](=O)[O-])cc1F
• InChI: InChI=1S/C22H17ClFN3O5S2/c23-21-8-6-15(33-21)10-12-34(31,32)25-18-9-11-26(22(18)28)20-7-5-14(13-17(20)24)16-3-1-2-4-19(16)27(29)30/h1-9,13,25H,10-12H2
• InChIKey: YLBUPHQGLHIGKH-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 109.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.98
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(5-chlorothiophen-2-yl)-N-[1-[2-fluoro-4-(2-nitrophenyl)phenyl]-5-oxo-2H-pyrrol-4-yl]ethanesulfonamide?

The IUPAC name of 2-(5-chlorothiophen-2-yl)-N-[1-[2-fluoro-4-(2-nitrophenyl)phenyl]-5-oxo-2H-pyrrol-4-yl]ethanesulfonamide (CID 90812145) is 2-(5-chlorothiophen-2-yl)-N-[1-[2-fluoro-4-(2-nitrophenyl)phenyl]-5-oxo-2H-pyrrol-4-yl]ethanesulfonamide.

What is the SMILES notation for 2-(5-chlorothiophen-2-yl)-N-[1-[2-fluoro-4-(2-nitrophenyl)phenyl]-5-oxo-2H-pyrrol-4-yl]ethanesulfonamide?

The canonical SMILES for 2-(5-chlorothiophen-2-yl)-N-[1-[2-fluoro-4-(2-nitrophenyl)phenyl]-5-oxo-2H-pyrrol-4-yl]ethanesulfonamide is O=C1C(NS(=O)(=O)CCc2ccc(Cl)s2)=CCN1c1ccc(-c2ccccc2[N+](=O)[O-])cc1F.

What is the InChIKey of 2-(5-chlorothiophen-2-yl)-N-[1-[2-fluoro-4-(2-nitrophenyl)phenyl]-5-oxo-2H-pyrrol-4-yl]ethanesulfonamide?

The InChIKey is YLBUPHQGLHIGKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClFN3O5S2/c23-21-8-6-15(33-21)10-12-34(31,32)25-18-9-11-26(22(18)28)20-7-5-14(13-17(20)24)16-3-1-2-4-19(16)27(29)30/h1-9,13,25H,10-12H2.

What are the key properties of 2-(5-chlorothiophen-2-yl)-N-[1-[2-fluoro-4-(2-nitrophenyl)phenyl]-5-oxo-2H-pyrrol-4-yl]ethanesulfonamide?

2-(5-chlorothiophen-2-yl)-N-[1-[2-fluoro-4-(2-nitrophenyl)phenyl]-5-oxo-2H-pyrrol-4-yl]ethanesulfonamide has a molecular weight of 521.98 g/mol, XLogP of 4.51, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-chlorothiophen-2-yl)-N-[1-[2-fluoro-4-(2-nitrophenyl)phenyl]-5-oxo-2H-pyrrol-4-yl]ethanesulfonamide is sourced from PubChem (CID 90812145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).