(E)-N-[2-[4-(acetylsulfamoyl)anilino]-2-oxo-1-phenylethyl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enamide

C26H21ClFN7O5S — CID 156565307

About (E)-N-[2-[4-(acetylsulfamoyl)anilino]-2-oxo-1-phenylethyl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enamide

(E)-N-[2-[4-(acetylsulfamoyl)anilino]-2-oxo-1-phenylethyl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enamide (PubChem CID 156565307) has the molecular formula C26H21ClFN7O5S and a molecular weight of 598.02 g/mol. Its IUPAC name is (E)-N-[2-[4-(acetylsulfamoyl)anilino]-2-oxo-1-phenylethyl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[2-[4-(acetylsulfamoyl)anilino]-2-oxo-1-phenylethyl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enamide
• PubChem CID: 156565307
• Molecular Formula: C26H21ClFN7O5S
• Molecular Weight: 598.02 g/mol
• Exact Mass: 597.10
• IUPAC Name: (E)-N-[2-[4-(acetylsulfamoyl)anilino]-2-oxo-1-phenylethyl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enamide
• SMILES: CC(=O)NS(=O)(=O)c1ccc(NC(=O)C(NC(=O)/C=C/c2c(-n3cnnn3)ccc(Cl)c2F)c2ccccc2)cc1
• InChI: InChI=1S/C26H21ClFN7O5S/c1-16(36)32-41(39,40)19-9-7-18(8-10-19)30-26(38)25(17-5-3-2-4-6-17)31-23(37)14-11-20-22(35-15-29-33-34-35)13-12-21(27)24(20)28/h2-15,25H,1H3,(H,30,38)(H,31,37)(H,32,36)/b14-11+
• InChIKey: DZZZESPNOMYXRR-SDNWHVSQSA-N
• XLogP: 2.79
• TPSA: 165.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.02
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-[4-(acetylsulfamoyl)anilino]-2-oxo-1-phenylethyl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enamide?

The IUPAC name of (E)-N-[2-[4-(acetylsulfamoyl)anilino]-2-oxo-1-phenylethyl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enamide (CID 156565307) is (E)-N-[2-[4-(acetylsulfamoyl)anilino]-2-oxo-1-phenylethyl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enamide.

What is the SMILES notation for (E)-N-[2-[4-(acetylsulfamoyl)anilino]-2-oxo-1-phenylethyl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enamide?

The canonical SMILES for (E)-N-[2-[4-(acetylsulfamoyl)anilino]-2-oxo-1-phenylethyl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enamide is CC(=O)NS(=O)(=O)c1ccc(NC(=O)C(NC(=O)/C=C/c2c(-n3cnnn3)ccc(Cl)c2F)c2ccccc2)cc1.

What is the InChIKey of (E)-N-[2-[4-(acetylsulfamoyl)anilino]-2-oxo-1-phenylethyl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enamide?

The InChIKey is DZZZESPNOMYXRR-SDNWHVSQSA-N. The full InChI is InChI=1S/C26H21ClFN7O5S/c1-16(36)32-41(39,40)19-9-7-18(8-10-19)30-26(38)25(17-5-3-2-4-6-17)31-23(37)14-11-20-22(35-15-29-33-34-35)13-12-21(27)24(20)28/h2-15,25H,1H3,(H,30,38)(H,31,37)(H,32,36)/b14-11+.

What are the key properties of (E)-N-[2-[4-(acetylsulfamoyl)anilino]-2-oxo-1-phenylethyl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enamide?

(E)-N-[2-[4-(acetylsulfamoyl)anilino]-2-oxo-1-phenylethyl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enamide has a molecular weight of 598.02 g/mol, XLogP of 2.79, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[2-[4-(acetylsulfamoyl)anilino]-2-oxo-1-phenylethyl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 156565307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).