N,N-diethyl-N'-naphthalen-2-ylsulfonyl-2-[3-(4-nitrophenyl)prop-2-enyl]propanediamide

C26H27N3O6S — CID 91483743

About N,N-diethyl-N'-naphthalen-2-ylsulfonyl-2-[3-(4-nitrophenyl)prop-2-enyl]propanediamide

N,N-diethyl-N'-naphthalen-2-ylsulfonyl-2-[3-(4-nitrophenyl)prop-2-enyl]propanediamide (PubChem CID 91483743) has the molecular formula C26H27N3O6S and a molecular weight of 509.58 g/mol. Its IUPAC name is N,N-diethyl-N'-naphthalen-2-ylsulfonyl-2-[3-(4-nitrophenyl)prop-2-enyl]propanediamide.

Molecular Properties

• Compound Name: N,N-diethyl-N'-naphthalen-2-ylsulfonyl-2-[3-(4-nitrophenyl)prop-2-enyl]propanediamide
• PubChem CID: 91483743
• Molecular Formula: C26H27N3O6S
• Molecular Weight: 509.58 g/mol
• Exact Mass: 509.16
• IUPAC Name: N,N-diethyl-N'-naphthalen-2-ylsulfonyl-2-[3-(4-nitrophenyl)prop-2-enyl]propanediamide
• SMILES: CCN(CC)C(=O)C(CC=Cc1ccc([N+](=O)[O-])cc1)C(=O)NS(=O)(=O)c1ccc2ccccc2c1
• InChI: InChI=1S/C26H27N3O6S/c1-3-28(4-2)26(31)24(11-7-8-19-12-15-22(16-13-19)29(32)33)25(30)27-36(34,35)23-17-14-20-9-5-6-10-21(20)18-23/h5-10,12-18,24H,3-4,11H2,1-2H3,(H,27,30)
• InChIKey: XBLSVPFBOQJYMO-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 126.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.58
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', '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 N,N-diethyl-N'-naphthalen-2-ylsulfonyl-2-[3-(4-nitrophenyl)prop-2-enyl]propanediamide?

The IUPAC name of N,N-diethyl-N'-naphthalen-2-ylsulfonyl-2-[3-(4-nitrophenyl)prop-2-enyl]propanediamide (CID 91483743) is N,N-diethyl-N'-naphthalen-2-ylsulfonyl-2-[3-(4-nitrophenyl)prop-2-enyl]propanediamide.

What is the SMILES notation for N,N-diethyl-N'-naphthalen-2-ylsulfonyl-2-[3-(4-nitrophenyl)prop-2-enyl]propanediamide?

The canonical SMILES for N,N-diethyl-N'-naphthalen-2-ylsulfonyl-2-[3-(4-nitrophenyl)prop-2-enyl]propanediamide is CCN(CC)C(=O)C(CC=Cc1ccc([N+](=O)[O-])cc1)C(=O)NS(=O)(=O)c1ccc2ccccc2c1.

What is the InChIKey of N,N-diethyl-N'-naphthalen-2-ylsulfonyl-2-[3-(4-nitrophenyl)prop-2-enyl]propanediamide?

The InChIKey is XBLSVPFBOQJYMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O6S/c1-3-28(4-2)26(31)24(11-7-8-19-12-15-22(16-13-19)29(32)33)25(30)27-36(34,35)23-17-14-20-9-5-6-10-21(20)18-23/h5-10,12-18,24H,3-4,11H2,1-2H3,(H,27,30).

What are the key properties of N,N-diethyl-N'-naphthalen-2-ylsulfonyl-2-[3-(4-nitrophenyl)prop-2-enyl]propanediamide?

N,N-diethyl-N'-naphthalen-2-ylsulfonyl-2-[3-(4-nitrophenyl)prop-2-enyl]propanediamide has a molecular weight of 509.58 g/mol, XLogP of 4.14, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-diethyl-N'-naphthalen-2-ylsulfonyl-2-[3-(4-nitrophenyl)prop-2-enyl]propanediamide is sourced from PubChem (CID 91483743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).