N-[(Z)-3-[3-[1-(4-butoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide

C35H35N3O4S — CID 19304784

About N-[(Z)-3-[3-[1-(4-butoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide

N-[(Z)-3-[3-[1-(4-butoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide (PubChem CID 19304784) has the molecular formula C35H35N3O4S and a molecular weight of 593.75 g/mol. Its IUPAC name is N-[(Z)-3-[3-[1-(4-butoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[3-[1-(4-butoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
• PubChem CID: 19304784
• Molecular Formula: C35H35N3O4S
• Molecular Weight: 593.75 g/mol
• Exact Mass: 593.23
• IUPAC Name: N-[(Z)-3-[3-[1-(4-butoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
• SMILES: CCCCOc1ccc(NC(=O)C(C)Sc2cccc(NC(=O)/C(=C/c3ccccc3)NC(=O)c3ccccc3)c2)cc1
• InChI: InChI=1S/C35H35N3O4S/c1-3-4-22-42-30-20-18-28(19-21-30)36-33(39)25(2)43-31-17-11-16-29(24-31)37-35(41)32(23-26-12-7-5-8-13-26)38-34(40)27-14-9-6-10-15-27/h5-21,23-25H,3-4,22H2,1-2H3,(H,36,39)(H,37,41)(H,38,40)/b32-23-
• InChIKey: NRCMQFHLNVILGL-SJIPCVTESA-N
• XLogP: 7.39
• TPSA: 96.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.75
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[3-[1-(4-butoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[3-[1-(4-butoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide (CID 19304784) is N-[(Z)-3-[3-[1-(4-butoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-3-[3-[1-(4-butoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-3-[3-[1-(4-butoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide is CCCCOc1ccc(NC(=O)C(C)Sc2cccc(NC(=O)/C(=C/c3ccccc3)NC(=O)c3ccccc3)c2)cc1.

What is the InChIKey of N-[(Z)-3-[3-[1-(4-butoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide?

The InChIKey is NRCMQFHLNVILGL-SJIPCVTESA-N. The full InChI is InChI=1S/C35H35N3O4S/c1-3-4-22-42-30-20-18-28(19-21-30)36-33(39)25(2)43-31-17-11-16-29(24-31)37-35(41)32(23-26-12-7-5-8-13-26)38-34(40)27-14-9-6-10-15-27/h5-21,23-25H,3-4,22H2,1-2H3,(H,36,39)(H,37,41)(H,38,40)/b32-23-.

What are the key properties of N-[(Z)-3-[3-[1-(4-butoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide?

N-[(Z)-3-[3-[1-(4-butoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide has a molecular weight of 593.75 g/mol, XLogP of 7.39, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[3-[1-(4-butoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19304784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).