(E)-N-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3H-indol-7-yl]prop-2-enamide

C22H14Cl2F2N2O4S2 — CID 46885539

About (E)-N-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3H-indol-7-yl]prop-2-enamide

(E)-N-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3H-indol-7-yl]prop-2-enamide (PubChem CID 46885539) has the molecular formula C22H14Cl2F2N2O4S2 and a molecular weight of 543.40 g/mol. Its IUPAC name is (E)-N-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3H-indol-7-yl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3H-indol-7-yl]prop-2-enamide
• PubChem CID: 46885539
• Molecular Formula: C22H14Cl2F2N2O4S2
• Molecular Weight: 543.40 g/mol
• Exact Mass: 541.97
• IUPAC Name: (E)-N-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3H-indol-7-yl]prop-2-enamide
• SMILES: O=C(/C=C/c1cccc2c1N(Cc1ccc(F)c(F)c1)C(=O)C2)NS(=O)(=O)c1cc(Cl)c(Cl)s1
• InChI: InChI=1S/C22H14Cl2F2N2O4S2/c23-15-10-20(33-22(15)24)34(31,32)27-18(29)7-5-13-2-1-3-14-9-19(30)28(21(13)14)11-12-4-6-16(25)17(26)8-12/h1-8,10H,9,11H2,(H,27,29)/b7-5+
• InChIKey: ZQDLCZUZPUGYQD-FNORWQNLSA-N
• XLogP: 4.94
• TPSA: 83.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.40
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3H-indol-7-yl]prop-2-enamide?

The IUPAC name of (E)-N-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3H-indol-7-yl]prop-2-enamide (CID 46885539) is (E)-N-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3H-indol-7-yl]prop-2-enamide.

What is the SMILES notation for (E)-N-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3H-indol-7-yl]prop-2-enamide?

The canonical SMILES for (E)-N-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3H-indol-7-yl]prop-2-enamide is O=C(/C=C/c1cccc2c1N(Cc1ccc(F)c(F)c1)C(=O)C2)NS(=O)(=O)c1cc(Cl)c(Cl)s1.

What is the InChIKey of (E)-N-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3H-indol-7-yl]prop-2-enamide?

The InChIKey is ZQDLCZUZPUGYQD-FNORWQNLSA-N. The full InChI is InChI=1S/C22H14Cl2F2N2O4S2/c23-15-10-20(33-22(15)24)34(31,32)27-18(29)7-5-13-2-1-3-14-9-19(30)28(21(13)14)11-12-4-6-16(25)17(26)8-12/h1-8,10H,9,11H2,(H,27,29)/b7-5+.

What are the key properties of (E)-N-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3H-indol-7-yl]prop-2-enamide?

(E)-N-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3H-indol-7-yl]prop-2-enamide has a molecular weight of 543.40 g/mol, XLogP of 4.94, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3H-indol-7-yl]prop-2-enamide is sourced from PubChem (CID 46885539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).