N-[(Z)-3-[4-[(2S)-1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-[5-(4-methylphenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide

About N-[(Z)-3-[4-[(2S)-1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-[5-(4-methylphenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-3-[4-[(2S)-1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-[5-(4-methylphenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 99679571) has the molecular formula C36H29BrFN3O4S and a molecular weight of 698.61 g/mol. Its IUPAC name is N-[(Z)-3-[4-[(2S)-1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-[5-(4-methylphenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound Name	N-[(Z)-3-[4-[(2S)-1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-[5-(4-methylphenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide
PubChem CID	99679571
Molecular Formula	C36H29BrFN3O4S
Molecular Weight	698.61 g/mol
Exact Mass	697.10
IUPAC Name	N-[(Z)-3-[4-[(2S)-1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-[5-(4-methylphenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide
SMILES	Cc1ccc(-c2ccc(/C=C(\NC(=O)c3ccccc3)C(=O)Nc3ccc(S[C@@H](C)C(=O)Nc4ccc(Br)cc4F)cc3)o2)cc1
InChI	InChI=1S/C36H29BrFN3O4S/c1-22-8-10-24(11-9-22)33-19-15-28(45-33)21-32(41-35(43)25-6-4-3-5-7-25)36(44)39-27-13-16-29(17-14-27)46-23(2)34(42)40-31-18-12-26(37)20-30(31)38/h3-21,23H,1-2H3,(H,39,44)(H,40,42)(H,41,43)/b32-21-/t23-/m0/s1
InChIKey	RHYPGMJUWLRXFW-PIGYUJDQSA-N
XLogP	8.69
TPSA	100.44 Å²
H-Bond Donors	3
H-Bond Acceptors	5
Rotatable Bonds	10
Heavy Atoms	46
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.61
LogP ≤ 5	8.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[4-[(2S)-1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-[5-(4-methylphenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[4-[(2S)-1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-[5-(4-methylphenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide (CID 99679571) is N-[(Z)-3-[4-[(2S)-1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-[5-(4-methylphenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-3-[4-[(2S)-1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-[5-(4-methylphenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-3-[4-[(2S)-1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-[5-(4-methylphenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide is Cc1ccc(-c2ccc(/C=C(\NC(=O)c3ccccc3)C(=O)Nc3ccc(S[C@@H](C)C(=O)Nc4ccc(Br)cc4F)cc3)o2)cc1.

What is the InChIKey of N-[(Z)-3-[4-[(2S)-1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-[5-(4-methylphenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is RHYPGMJUWLRXFW-PIGYUJDQSA-N. The full InChI is InChI=1S/C36H29BrFN3O4S/c1-22-8-10-24(11-9-22)33-19-15-28(45-33)21-32(41-35(43)25-6-4-3-5-7-25)36(44)39-27-13-16-29(17-14-27)46-23(2)34(42)40-31-18-12-26(37)20-30(31)38/h3-21,23H,1-2H3,(H,39,44)(H,40,42)(H,41,43)/b32-21-/t23-/m0/s1.

What are the key properties of N-[(Z)-3-[4-[(2S)-1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-[5-(4-methylphenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide?

N-[(Z)-3-[4-[(2S)-1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-[5-(4-methylphenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 698.61 g/mol, XLogP of 8.69, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[4-[(2S)-1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-[5-(4-methylphenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 99679571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).