N-[(Z)-1-(4-bromophenyl)-3-oxo-3-[3-[1-oxo-1-(pyridin-2-ylamino)butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide

C31H27BrN4O3S — CID 19321505

About N-[(Z)-1-(4-bromophenyl)-3-oxo-3-[3-[1-oxo-1-(pyridin-2-ylamino)butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide

N-[(Z)-1-(4-bromophenyl)-3-oxo-3-[3-[1-oxo-1-(pyridin-2-ylamino)butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide (PubChem CID 19321505) has the molecular formula C31H27BrN4O3S and a molecular weight of 615.55 g/mol. Its IUPAC name is N-[(Z)-1-(4-bromophenyl)-3-oxo-3-[3-[1-oxo-1-(pyridin-2-ylamino)butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-1-(4-bromophenyl)-3-oxo-3-[3-[1-oxo-1-(pyridin-2-ylamino)butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide
• PubChem CID: 19321505
• Molecular Formula: C31H27BrN4O3S
• Molecular Weight: 615.55 g/mol
• Exact Mass: 614.10
• IUPAC Name: N-[(Z)-1-(4-bromophenyl)-3-oxo-3-[3-[1-oxo-1-(pyridin-2-ylamino)butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide
• SMILES: CCC(Sc1cccc(NC(=O)/C(=C/c2ccc(Br)cc2)NC(=O)c2ccccc2)c1)C(=O)Nc1ccccn1
• InChI: InChI=1S/C31H27BrN4O3S/c1-2-27(31(39)36-28-13-6-7-18-33-28)40-25-12-8-11-24(20-25)34-30(38)26(19-21-14-16-23(32)17-15-21)35-29(37)22-9-4-3-5-10-22/h3-20,27H,2H2,1H3,(H,34,38)(H,35,37)(H,33,36,39)/b26-19-
• InChIKey: QRMNFYMWVIAKKJ-XHPQRKPJSA-N
• XLogP: 6.76
• TPSA: 100.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.55
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	3
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 N-[(Z)-1-(4-bromophenyl)-3-oxo-3-[3-[1-oxo-1-(pyridin-2-ylamino)butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-1-(4-bromophenyl)-3-oxo-3-[3-[1-oxo-1-(pyridin-2-ylamino)butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide (CID 19321505) is N-[(Z)-1-(4-bromophenyl)-3-oxo-3-[3-[1-oxo-1-(pyridin-2-ylamino)butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-1-(4-bromophenyl)-3-oxo-3-[3-[1-oxo-1-(pyridin-2-ylamino)butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-1-(4-bromophenyl)-3-oxo-3-[3-[1-oxo-1-(pyridin-2-ylamino)butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide is CCC(Sc1cccc(NC(=O)/C(=C/c2ccc(Br)cc2)NC(=O)c2ccccc2)c1)C(=O)Nc1ccccn1.

What is the InChIKey of N-[(Z)-1-(4-bromophenyl)-3-oxo-3-[3-[1-oxo-1-(pyridin-2-ylamino)butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide?

The InChIKey is QRMNFYMWVIAKKJ-XHPQRKPJSA-N. The full InChI is InChI=1S/C31H27BrN4O3S/c1-2-27(31(39)36-28-13-6-7-18-33-28)40-25-12-8-11-24(20-25)34-30(38)26(19-21-14-16-23(32)17-15-21)35-29(37)22-9-4-3-5-10-22/h3-20,27H,2H2,1H3,(H,34,38)(H,35,37)(H,33,36,39)/b26-19-.

What are the key properties of N-[(Z)-1-(4-bromophenyl)-3-oxo-3-[3-[1-oxo-1-(pyridin-2-ylamino)butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide?

N-[(Z)-1-(4-bromophenyl)-3-oxo-3-[3-[1-oxo-1-(pyridin-2-ylamino)butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide has a molecular weight of 615.55 g/mol, XLogP of 6.76, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-(4-bromophenyl)-3-oxo-3-[3-[1-oxo-1-(pyridin-2-ylamino)butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide is sourced from PubChem (CID 19321505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).