N-[4-[2-(3-chloro-4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]furan-2-carboxamide

C25H18ClFN2O3S — CID 23097996

About N-[4-[2-(3-chloro-4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]furan-2-carboxamide

N-[4-[2-(3-chloro-4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]furan-2-carboxamide (PubChem CID 23097996) has the molecular formula C25H18ClFN2O3S and a molecular weight of 480.95 g/mol. Its IUPAC name is N-[4-[2-(3-chloro-4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[2-(3-chloro-4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]furan-2-carboxamide
• PubChem CID: 23097996
• Molecular Formula: C25H18ClFN2O3S
• Molecular Weight: 480.95 g/mol
• Exact Mass: 480.07
• IUPAC Name: N-[4-[2-(3-chloro-4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]furan-2-carboxamide
• SMILES: O=C(Nc1ccc(SC(C(=O)Nc2ccc(F)c(Cl)c2)c2ccccc2)cc1)c1ccco1
• InChI: InChI=1S/C25H18ClFN2O3S/c26-20-15-18(10-13-21(20)27)29-25(31)23(16-5-2-1-3-6-16)33-19-11-8-17(9-12-19)28-24(30)22-7-4-14-32-22/h1-15,23H,(H,28,30)(H,29,31)
• InChIKey: STILJHWNSLXHPH-UHFFFAOYSA-N
• XLogP: 6.80
• TPSA: 71.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.95
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(3-chloro-4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]furan-2-carboxamide?

The IUPAC name of N-[4-[2-(3-chloro-4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]furan-2-carboxamide (CID 23097996) is N-[4-[2-(3-chloro-4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]furan-2-carboxamide.

What is the SMILES notation for N-[4-[2-(3-chloro-4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]furan-2-carboxamide?

The canonical SMILES for N-[4-[2-(3-chloro-4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]furan-2-carboxamide is O=C(Nc1ccc(SC(C(=O)Nc2ccc(F)c(Cl)c2)c2ccccc2)cc1)c1ccco1.

What is the InChIKey of N-[4-[2-(3-chloro-4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]furan-2-carboxamide?

The InChIKey is STILJHWNSLXHPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClFN2O3S/c26-20-15-18(10-13-21(20)27)29-25(31)23(16-5-2-1-3-6-16)33-19-11-8-17(9-12-19)28-24(30)22-7-4-14-32-22/h1-15,23H,(H,28,30)(H,29,31).

What are the key properties of N-[4-[2-(3-chloro-4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]furan-2-carboxamide?

N-[4-[2-(3-chloro-4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]furan-2-carboxamide has a molecular weight of 480.95 g/mol, XLogP of 6.80, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-(3-chloro-4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]furan-2-carboxamide is sourced from PubChem (CID 23097996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).