(E)-N-(3,4-dichlorophenyl)sulfonyl-3-[1-[(3,4-difluorophenyl)methyl]-3-methyl-2-oxo-3H-indol-7-yl]prop-2-enamide

C25H18Cl2F2N2O4S — CID 46885734

About (E)-N-(3,4-dichlorophenyl)sulfonyl-3-[1-[(3,4-difluorophenyl)methyl]-3-methyl-2-oxo-3H-indol-7-yl]prop-2-enamide

(E)-N-(3,4-dichlorophenyl)sulfonyl-3-[1-[(3,4-difluorophenyl)methyl]-3-methyl-2-oxo-3H-indol-7-yl]prop-2-enamide (PubChem CID 46885734) has the molecular formula C25H18Cl2F2N2O4S and a molecular weight of 551.40 g/mol. Its IUPAC name is (E)-N-(3,4-dichlorophenyl)sulfonyl-3-[1-[(3,4-difluorophenyl)methyl]-3-methyl-2-oxo-3H-indol-7-yl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-(3,4-dichlorophenyl)sulfonyl-3-[1-[(3,4-difluorophenyl)methyl]-3-methyl-2-oxo-3H-indol-7-yl]prop-2-enamide
• PubChem CID: 46885734
• Molecular Formula: C25H18Cl2F2N2O4S
• Molecular Weight: 551.40 g/mol
• Exact Mass: 550.03
• IUPAC Name: (E)-N-(3,4-dichlorophenyl)sulfonyl-3-[1-[(3,4-difluorophenyl)methyl]-3-methyl-2-oxo-3H-indol-7-yl]prop-2-enamide
• SMILES: CC1C(=O)N(Cc2ccc(F)c(F)c2)c2c(/C=C/C(=O)NS(=O)(=O)c3ccc(Cl)c(Cl)c3)cccc21
• InChI: InChI=1S/C25H18Cl2F2N2O4S/c1-14-18-4-2-3-16(24(18)31(25(14)33)13-15-5-9-21(28)22(29)11-15)6-10-23(32)30-36(34,35)17-7-8-19(26)20(27)12-17/h2-12,14H,13H2,1H3,(H,30,32)/b10-6+
• InChIKey: PGBOUHOHRYNTKF-UXBLZVDNSA-N
• XLogP: 5.44
• TPSA: 83.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.40
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N-(3,4-dichlorophenyl)sulfonyl-3-[1-[(3,4-difluorophenyl)methyl]-3-methyl-2-oxo-3H-indol-7-yl]prop-2-enamide?

The IUPAC name of (E)-N-(3,4-dichlorophenyl)sulfonyl-3-[1-[(3,4-difluorophenyl)methyl]-3-methyl-2-oxo-3H-indol-7-yl]prop-2-enamide (CID 46885734) is (E)-N-(3,4-dichlorophenyl)sulfonyl-3-[1-[(3,4-difluorophenyl)methyl]-3-methyl-2-oxo-3H-indol-7-yl]prop-2-enamide.

What is the SMILES notation for (E)-N-(3,4-dichlorophenyl)sulfonyl-3-[1-[(3,4-difluorophenyl)methyl]-3-methyl-2-oxo-3H-indol-7-yl]prop-2-enamide?

The canonical SMILES for (E)-N-(3,4-dichlorophenyl)sulfonyl-3-[1-[(3,4-difluorophenyl)methyl]-3-methyl-2-oxo-3H-indol-7-yl]prop-2-enamide is CC1C(=O)N(Cc2ccc(F)c(F)c2)c2c(/C=C/C(=O)NS(=O)(=O)c3ccc(Cl)c(Cl)c3)cccc21.

What is the InChIKey of (E)-N-(3,4-dichlorophenyl)sulfonyl-3-[1-[(3,4-difluorophenyl)methyl]-3-methyl-2-oxo-3H-indol-7-yl]prop-2-enamide?

The InChIKey is PGBOUHOHRYNTKF-UXBLZVDNSA-N. The full InChI is InChI=1S/C25H18Cl2F2N2O4S/c1-14-18-4-2-3-16(24(18)31(25(14)33)13-15-5-9-21(28)22(29)11-15)6-10-23(32)30-36(34,35)17-7-8-19(26)20(27)12-17/h2-12,14H,13H2,1H3,(H,30,32)/b10-6+.

What are the key properties of (E)-N-(3,4-dichlorophenyl)sulfonyl-3-[1-[(3,4-difluorophenyl)methyl]-3-methyl-2-oxo-3H-indol-7-yl]prop-2-enamide?

(E)-N-(3,4-dichlorophenyl)sulfonyl-3-[1-[(3,4-difluorophenyl)methyl]-3-methyl-2-oxo-3H-indol-7-yl]prop-2-enamide has a molecular weight of 551.40 g/mol, XLogP of 5.44, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-(3,4-dichlorophenyl)sulfonyl-3-[1-[(3,4-difluorophenyl)methyl]-3-methyl-2-oxo-3H-indol-7-yl]prop-2-enamide is sourced from PubChem (CID 46885734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).