(E)-N-(3-chlorophenyl)sulfonyl-3-[3,3-difluoro-1-(naphthalen-2-ylmethyl)-2-oxoindol-7-yl]prop-2-enamide

C28H19ClF2N2O4S — CID 46885984

About (E)-N-(3-chlorophenyl)sulfonyl-3-[3,3-difluoro-1-(naphthalen-2-ylmethyl)-2-oxoindol-7-yl]prop-2-enamide

(E)-N-(3-chlorophenyl)sulfonyl-3-[3,3-difluoro-1-(naphthalen-2-ylmethyl)-2-oxoindol-7-yl]prop-2-enamide (PubChem CID 46885984) has the molecular formula C28H19ClF2N2O4S and a molecular weight of 552.99 g/mol. Its IUPAC name is (E)-N-(3-chlorophenyl)sulfonyl-3-[3,3-difluoro-1-(naphthalen-2-ylmethyl)-2-oxoindol-7-yl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-(3-chlorophenyl)sulfonyl-3-[3,3-difluoro-1-(naphthalen-2-ylmethyl)-2-oxoindol-7-yl]prop-2-enamide
• PubChem CID: 46885984
• Molecular Formula: C28H19ClF2N2O4S
• Molecular Weight: 552.99 g/mol
• Exact Mass: 552.07
• IUPAC Name: (E)-N-(3-chlorophenyl)sulfonyl-3-[3,3-difluoro-1-(naphthalen-2-ylmethyl)-2-oxoindol-7-yl]prop-2-enamide
• SMILES: O=C(/C=C/c1cccc2c1N(Cc1ccc3ccccc3c1)C(=O)C2(F)F)NS(=O)(=O)c1cccc(Cl)c1
• InChI: InChI=1S/C28H19ClF2N2O4S/c29-22-8-4-9-23(16-22)38(36,37)32-25(34)14-13-20-7-3-10-24-26(20)33(27(35)28(24,30)31)17-18-11-12-19-5-1-2-6-21(19)15-18/h1-16H,17H2,(H,32,34)/b14-13+
• InChIKey: KFZLGIUUXIFPQJ-BUHFOSPRSA-N
• XLogP: 5.65
• TPSA: 83.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.99
LogP ≤ 5	5.65
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-chlorophenyl)sulfonyl-3-[3,3-difluoro-1-(naphthalen-2-ylmethyl)-2-oxoindol-7-yl]prop-2-enamide?

The IUPAC name of (E)-N-(3-chlorophenyl)sulfonyl-3-[3,3-difluoro-1-(naphthalen-2-ylmethyl)-2-oxoindol-7-yl]prop-2-enamide (CID 46885984) is (E)-N-(3-chlorophenyl)sulfonyl-3-[3,3-difluoro-1-(naphthalen-2-ylmethyl)-2-oxoindol-7-yl]prop-2-enamide.

What is the SMILES notation for (E)-N-(3-chlorophenyl)sulfonyl-3-[3,3-difluoro-1-(naphthalen-2-ylmethyl)-2-oxoindol-7-yl]prop-2-enamide?

The canonical SMILES for (E)-N-(3-chlorophenyl)sulfonyl-3-[3,3-difluoro-1-(naphthalen-2-ylmethyl)-2-oxoindol-7-yl]prop-2-enamide is O=C(/C=C/c1cccc2c1N(Cc1ccc3ccccc3c1)C(=O)C2(F)F)NS(=O)(=O)c1cccc(Cl)c1.

What is the InChIKey of (E)-N-(3-chlorophenyl)sulfonyl-3-[3,3-difluoro-1-(naphthalen-2-ylmethyl)-2-oxoindol-7-yl]prop-2-enamide?

The InChIKey is KFZLGIUUXIFPQJ-BUHFOSPRSA-N. The full InChI is InChI=1S/C28H19ClF2N2O4S/c29-22-8-4-9-23(16-22)38(36,37)32-25(34)14-13-20-7-3-10-24-26(20)33(27(35)28(24,30)31)17-18-11-12-19-5-1-2-6-21(19)15-18/h1-16H,17H2,(H,32,34)/b14-13+.

What are the key properties of (E)-N-(3-chlorophenyl)sulfonyl-3-[3,3-difluoro-1-(naphthalen-2-ylmethyl)-2-oxoindol-7-yl]prop-2-enamide?

(E)-N-(3-chlorophenyl)sulfonyl-3-[3,3-difluoro-1-(naphthalen-2-ylmethyl)-2-oxoindol-7-yl]prop-2-enamide has a molecular weight of 552.99 g/mol, XLogP of 5.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-(3-chlorophenyl)sulfonyl-3-[3,3-difluoro-1-(naphthalen-2-ylmethyl)-2-oxoindol-7-yl]prop-2-enamide is sourced from PubChem (CID 46885984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).