2-[[2-[3-[[(E)-2-benzamido-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzamide

C37H28ClFN4O4S — CID 19305300

About 2-[[2-[3-[[(E)-2-benzamido-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzamide

2-[[2-[3-[[(E)-2-benzamido-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzamide (PubChem CID 19305300) has the molecular formula C37H28ClFN4O4S and a molecular weight of 679.17 g/mol. Its IUPAC name is 2-[[2-[3-[[(E)-2-benzamido-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzamide.

Molecular Properties

• Compound Name: 2-[[2-[3-[[(E)-2-benzamido-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzamide
• PubChem CID: 19305300
• Molecular Formula: C37H28ClFN4O4S
• Molecular Weight: 679.17 g/mol
• Exact Mass: 678.15
• IUPAC Name: 2-[[2-[3-[[(E)-2-benzamido-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzamide
• SMILES: NC(=O)c1ccccc1NC(=O)C(Sc1cccc(NC(=O)/C(=C\c2c(F)cccc2Cl)NC(=O)c2ccccc2)c1)c1ccccc1
• InChI: InChI=1S/C37H28ClFN4O4S/c38-29-18-10-19-30(39)28(29)22-32(43-35(45)24-13-5-2-6-14-24)36(46)41-25-15-9-16-26(21-25)48-33(23-11-3-1-4-12-23)37(47)42-31-20-8-7-17-27(31)34(40)44/h1-22,33H,(H2,40,44)(H,41,46)(H,42,47)(H,43,45)/b32-22+
• InChIKey: IDHBQHSTXLQSLD-WEMUVCOSSA-N
• XLogP: 7.46
• TPSA: 130.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.17
LogP ≤ 5	7.46
H-Bond Donors ≤ 5	4
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 2-[[2-[3-[[(E)-2-benzamido-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzamide?

The IUPAC name of 2-[[2-[3-[[(E)-2-benzamido-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzamide (CID 19305300) is 2-[[2-[3-[[(E)-2-benzamido-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzamide.

What is the SMILES notation for 2-[[2-[3-[[(E)-2-benzamido-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzamide?

The canonical SMILES for 2-[[2-[3-[[(E)-2-benzamido-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzamide is NC(=O)c1ccccc1NC(=O)C(Sc1cccc(NC(=O)/C(=C\c2c(F)cccc2Cl)NC(=O)c2ccccc2)c1)c1ccccc1.

What is the InChIKey of 2-[[2-[3-[[(E)-2-benzamido-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzamide?

The InChIKey is IDHBQHSTXLQSLD-WEMUVCOSSA-N. The full InChI is InChI=1S/C37H28ClFN4O4S/c38-29-18-10-19-30(39)28(29)22-32(43-35(45)24-13-5-2-6-14-24)36(46)41-25-15-9-16-26(21-25)48-33(23-11-3-1-4-12-23)37(47)42-31-20-8-7-17-27(31)34(40)44/h1-22,33H,(H2,40,44)(H,41,46)(H,42,47)(H,43,45)/b32-22+.

What are the key properties of 2-[[2-[3-[[(E)-2-benzamido-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzamide?

2-[[2-[3-[[(E)-2-benzamido-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzamide has a molecular weight of 679.17 g/mol, XLogP of 7.46, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[3-[[(E)-2-benzamido-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzamide is sourced from PubChem (CID 19305300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).