4-[[2-[3-[[(E)-2-benzamido-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid

C37H27Cl2N3O5S — CID 19307019

About 4-[[2-[3-[[(E)-2-benzamido-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid

4-[[2-[3-[[(E)-2-benzamido-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid (PubChem CID 19307019) has the molecular formula C37H27Cl2N3O5S and a molecular weight of 696.61 g/mol. Its IUPAC name is 4-[[2-[3-[[(E)-2-benzamido-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 4-[[2-[3-[[(E)-2-benzamido-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid
• PubChem CID: 19307019
• Molecular Formula: C37H27Cl2N3O5S
• Molecular Weight: 696.61 g/mol
• Exact Mass: 695.10
• IUPAC Name: 4-[[2-[3-[[(E)-2-benzamido-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid
• SMILES: O=C(Nc1cccc(SC(C(=O)Nc2ccc(C(=O)O)cc2)c2ccccc2)c1)/C(=C\c1ccc(Cl)cc1Cl)NC(=O)c1ccccc1
• InChI: InChI=1S/C37H27Cl2N3O5S/c38-27-17-14-26(31(39)21-27)20-32(42-34(43)24-10-5-2-6-11-24)35(44)41-29-12-7-13-30(22-29)48-33(23-8-3-1-4-9-23)36(45)40-28-18-15-25(16-19-28)37(46)47/h1-22,33H,(H,40,45)(H,41,44)(H,42,43)(H,46,47)/b32-20+
• InChIKey: NDVJQRLRWAKEDQ-UZWMFBFFSA-N
• XLogP: 8.57
• TPSA: 124.60 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	696.61
LogP ≤ 5	8.57
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 4-[[2-[3-[[(E)-2-benzamido-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid?

The IUPAC name of 4-[[2-[3-[[(E)-2-benzamido-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid (CID 19307019) is 4-[[2-[3-[[(E)-2-benzamido-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid.

What is the SMILES notation for 4-[[2-[3-[[(E)-2-benzamido-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid?

The canonical SMILES for 4-[[2-[3-[[(E)-2-benzamido-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid is O=C(Nc1cccc(SC(C(=O)Nc2ccc(C(=O)O)cc2)c2ccccc2)c1)/C(=C\c1ccc(Cl)cc1Cl)NC(=O)c1ccccc1.

What is the InChIKey of 4-[[2-[3-[[(E)-2-benzamido-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid?

The InChIKey is NDVJQRLRWAKEDQ-UZWMFBFFSA-N. The full InChI is InChI=1S/C37H27Cl2N3O5S/c38-27-17-14-26(31(39)21-27)20-32(42-34(43)24-10-5-2-6-11-24)35(44)41-29-12-7-13-30(22-29)48-33(23-8-3-1-4-9-23)36(45)40-28-18-15-25(16-19-28)37(46)47/h1-22,33H,(H,40,45)(H,41,44)(H,42,43)(H,46,47)/b32-20+.

What are the key properties of 4-[[2-[3-[[(E)-2-benzamido-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid?

4-[[2-[3-[[(E)-2-benzamido-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid has a molecular weight of 696.61 g/mol, XLogP of 8.57, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[3-[[(E)-2-benzamido-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid is sourced from PubChem (CID 19307019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).