2-[[2-[4-[[(Z)-2-benzamido-3-(2-nitrophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzamide

C37H29N5O6S — CID 21384751

About 2-[[2-[4-[[(Z)-2-benzamido-3-(2-nitrophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzamide

2-[[2-[4-[[(Z)-2-benzamido-3-(2-nitrophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzamide (PubChem CID 21384751) has the molecular formula C37H29N5O6S and a molecular weight of 671.74 g/mol. Its IUPAC name is 2-[[2-[4-[[(Z)-2-benzamido-3-(2-nitrophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzamide.

Molecular Properties

• Compound Name: 2-[[2-[4-[[(Z)-2-benzamido-3-(2-nitrophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzamide
• PubChem CID: 21384751
• Molecular Formula: C37H29N5O6S
• Molecular Weight: 671.74 g/mol
• Exact Mass: 671.18
• IUPAC Name: 2-[[2-[4-[[(Z)-2-benzamido-3-(2-nitrophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzamide
• SMILES: NC(=O)c1ccccc1NC(=O)C(Sc1ccc(NC(=O)/C(=C/c2ccccc2[N+](=O)[O-])NC(=O)c2ccccc2)cc1)c1ccccc1
• InChI: InChI=1S/C37H29N5O6S/c38-34(43)29-16-8-9-17-30(29)40-37(46)33(24-11-3-1-4-12-24)49-28-21-19-27(20-22-28)39-36(45)31(41-35(44)25-13-5-2-6-14-25)23-26-15-7-10-18-32(26)42(47)48/h1-23,33H,(H2,38,43)(H,39,45)(H,40,46)(H,41,44)/b31-23-
• InChIKey: CSQQURGLQUSOMK-SXBRIOAWSA-N
• XLogP: 6.58
• TPSA: 173.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.74
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-[[(Z)-2-benzamido-3-(2-nitrophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzamide?

The IUPAC name of 2-[[2-[4-[[(Z)-2-benzamido-3-(2-nitrophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzamide (CID 21384751) is 2-[[2-[4-[[(Z)-2-benzamido-3-(2-nitrophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzamide.

What is the SMILES notation for 2-[[2-[4-[[(Z)-2-benzamido-3-(2-nitrophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzamide?

The canonical SMILES for 2-[[2-[4-[[(Z)-2-benzamido-3-(2-nitrophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzamide is NC(=O)c1ccccc1NC(=O)C(Sc1ccc(NC(=O)/C(=C/c2ccccc2[N+](=O)[O-])NC(=O)c2ccccc2)cc1)c1ccccc1.

What is the InChIKey of 2-[[2-[4-[[(Z)-2-benzamido-3-(2-nitrophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzamide?

The InChIKey is CSQQURGLQUSOMK-SXBRIOAWSA-N. The full InChI is InChI=1S/C37H29N5O6S/c38-34(43)29-16-8-9-17-30(29)40-37(46)33(24-11-3-1-4-12-24)49-28-21-19-27(20-22-28)39-36(45)31(41-35(44)25-13-5-2-6-14-25)23-26-15-7-10-18-32(26)42(47)48/h1-23,33H,(H2,38,43)(H,39,45)(H,40,46)(H,41,44)/b31-23-.

What are the key properties of 2-[[2-[4-[[(Z)-2-benzamido-3-(2-nitrophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzamide?

2-[[2-[4-[[(Z)-2-benzamido-3-(2-nitrophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzamide has a molecular weight of 671.74 g/mol, XLogP of 6.58, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[4-[[(Z)-2-benzamido-3-(2-nitrophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzamide is sourced from PubChem (CID 21384751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).