N-[(Z)-3-[4-[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide

C35H33N3O5S — CID 19714648

About N-[(Z)-3-[4-[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide

N-[(Z)-3-[4-[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide (PubChem CID 19714648) has the molecular formula C35H33N3O5S and a molecular weight of 607.73 g/mol. Its IUPAC name is N-[(Z)-3-[4-[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[4-[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide
• PubChem CID: 19714648
• Molecular Formula: C35H33N3O5S
• Molecular Weight: 607.73 g/mol
• Exact Mass: 607.21
• IUPAC Name: N-[(Z)-3-[4-[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide
• SMILES: CC(Sc1ccc(NC(=O)/C(=C/c2ccc(C(C)C)cc2)NC(=O)c2ccccc2)cc1)C(=O)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C35H33N3O5S/c1-22(2)25-11-9-24(10-12-25)19-30(38-34(40)26-7-5-4-6-8-26)35(41)36-27-13-16-29(17-14-27)44-23(3)33(39)37-28-15-18-31-32(20-28)43-21-42-31/h4-20,22-23H,21H2,1-3H3,(H,36,41)(H,37,39)(H,38,40)/b30-19-
• InChIKey: INWCJJLYXIXUMG-FSGOGVSDSA-N
• XLogP: 7.07
• TPSA: 105.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.73
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[4-[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[4-[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide (CID 19714648) is N-[(Z)-3-[4-[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-3-[4-[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-3-[4-[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide is CC(Sc1ccc(NC(=O)/C(=C/c2ccc(C(C)C)cc2)NC(=O)c2ccccc2)cc1)C(=O)Nc1ccc2c(c1)OCO2.

What is the InChIKey of N-[(Z)-3-[4-[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide?

The InChIKey is INWCJJLYXIXUMG-FSGOGVSDSA-N. The full InChI is InChI=1S/C35H33N3O5S/c1-22(2)25-11-9-24(10-12-25)19-30(38-34(40)26-7-5-4-6-8-26)35(41)36-27-13-16-29(17-14-27)44-23(3)33(39)37-28-15-18-31-32(20-28)43-21-42-31/h4-20,22-23H,21H2,1-3H3,(H,36,41)(H,37,39)(H,38,40)/b30-19-.

What are the key properties of N-[(Z)-3-[4-[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide?

N-[(Z)-3-[4-[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide has a molecular weight of 607.73 g/mol, XLogP of 7.07, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[4-[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide is sourced from PubChem (CID 19714648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).