N,N-diethyl-N'-naphthalen-2-ylsulfonyl-2-[[4-[[2-(thiophene-2-carbonyl)-3H-thiophene-2-carbonyl]amino]phenyl]methyl]propanediamide

C34H33N3O6S3 — CID 141229288

About N,N-diethyl-N'-naphthalen-2-ylsulfonyl-2-[[4-[[2-(thiophene-2-carbonyl)-3H-thiophene-2-carbonyl]amino]phenyl]methyl]propanediamide

N,N-diethyl-N'-naphthalen-2-ylsulfonyl-2-[[4-[[2-(thiophene-2-carbonyl)-3H-thiophene-2-carbonyl]amino]phenyl]methyl]propanediamide (PubChem CID 141229288) has the molecular formula C34H33N3O6S3 and a molecular weight of 675.85 g/mol. Its IUPAC name is N,N-diethyl-N'-naphthalen-2-ylsulfonyl-2-[[4-[[2-(thiophene-2-carbonyl)-3H-thiophene-2-carbonyl]amino]phenyl]methyl]propanediamide.

Molecular Properties

• Compound Name: N,N-diethyl-N'-naphthalen-2-ylsulfonyl-2-[[4-[[2-(thiophene-2-carbonyl)-3H-thiophene-2-carbonyl]amino]phenyl]methyl]propanediamide
• PubChem CID: 141229288
• Molecular Formula: C34H33N3O6S3
• Molecular Weight: 675.85 g/mol
• Exact Mass: 675.15
• IUPAC Name: N,N-diethyl-N'-naphthalen-2-ylsulfonyl-2-[[4-[[2-(thiophene-2-carbonyl)-3H-thiophene-2-carbonyl]amino]phenyl]methyl]propanediamide
• SMILES: CCN(CC)C(=O)C(Cc1ccc(NC(=O)C2(C(=O)c3cccs3)CC=CS2)cc1)C(=O)NS(=O)(=O)c1ccc2ccccc2c1
• InChI: InChI=1S/C34H33N3O6S3/c1-3-37(4-2)32(40)28(31(39)36-46(42,43)27-17-14-24-9-5-6-10-25(24)22-27)21-23-12-15-26(16-13-23)35-33(41)34(18-8-20-45-34)30(38)29-11-7-19-44-29/h5-17,19-20,22,28H,3-4,18,21H2,1-2H3,(H,35,41)(H,36,39)
• InChIKey: OPGUARHTFJLLLD-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 129.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.85
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-N'-naphthalen-2-ylsulfonyl-2-[[4-[[2-(thiophene-2-carbonyl)-3H-thiophene-2-carbonyl]amino]phenyl]methyl]propanediamide?

The IUPAC name of N,N-diethyl-N'-naphthalen-2-ylsulfonyl-2-[[4-[[2-(thiophene-2-carbonyl)-3H-thiophene-2-carbonyl]amino]phenyl]methyl]propanediamide (CID 141229288) is N,N-diethyl-N'-naphthalen-2-ylsulfonyl-2-[[4-[[2-(thiophene-2-carbonyl)-3H-thiophene-2-carbonyl]amino]phenyl]methyl]propanediamide.

What is the SMILES notation for N,N-diethyl-N'-naphthalen-2-ylsulfonyl-2-[[4-[[2-(thiophene-2-carbonyl)-3H-thiophene-2-carbonyl]amino]phenyl]methyl]propanediamide?

The canonical SMILES for N,N-diethyl-N'-naphthalen-2-ylsulfonyl-2-[[4-[[2-(thiophene-2-carbonyl)-3H-thiophene-2-carbonyl]amino]phenyl]methyl]propanediamide is CCN(CC)C(=O)C(Cc1ccc(NC(=O)C2(C(=O)c3cccs3)CC=CS2)cc1)C(=O)NS(=O)(=O)c1ccc2ccccc2c1.

What is the InChIKey of N,N-diethyl-N'-naphthalen-2-ylsulfonyl-2-[[4-[[2-(thiophene-2-carbonyl)-3H-thiophene-2-carbonyl]amino]phenyl]methyl]propanediamide?

The InChIKey is OPGUARHTFJLLLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33N3O6S3/c1-3-37(4-2)32(40)28(31(39)36-46(42,43)27-17-14-24-9-5-6-10-25(24)22-27)21-23-12-15-26(16-13-23)35-33(41)34(18-8-20-45-34)30(38)29-11-7-19-44-29/h5-17,19-20,22,28H,3-4,18,21H2,1-2H3,(H,35,41)(H,36,39).

What are the key properties of N,N-diethyl-N'-naphthalen-2-ylsulfonyl-2-[[4-[[2-(thiophene-2-carbonyl)-3H-thiophene-2-carbonyl]amino]phenyl]methyl]propanediamide?

N,N-diethyl-N'-naphthalen-2-ylsulfonyl-2-[[4-[[2-(thiophene-2-carbonyl)-3H-thiophene-2-carbonyl]amino]phenyl]methyl]propanediamide has a molecular weight of 675.85 g/mol, XLogP of 5.64, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-diethyl-N'-naphthalen-2-ylsulfonyl-2-[[4-[[2-(thiophene-2-carbonyl)-3H-thiophene-2-carbonyl]amino]phenyl]methyl]propanediamide is sourced from PubChem (CID 141229288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).