N-benzyl-2-[3-ethoxypropyl(naphthalen-1-ylsulfonyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide

C30H34N2O4S2 — CID 5123382

About N-benzyl-2-[3-ethoxypropyl(naphthalen-1-ylsulfonyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide

N-benzyl-2-[3-ethoxypropyl(naphthalen-1-ylsulfonyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide (PubChem CID 5123382) has the molecular formula C30H34N2O4S2 and a molecular weight of 550.75 g/mol. Its IUPAC name is N-benzyl-2-[3-ethoxypropyl(naphthalen-1-ylsulfonyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide.

Molecular Properties

• Compound Name: N-benzyl-2-[3-ethoxypropyl(naphthalen-1-ylsulfonyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide
• PubChem CID: 5123382
• Molecular Formula: C30H34N2O4S2
• Molecular Weight: 550.75 g/mol
• Exact Mass: 550.20
• IUPAC Name: N-benzyl-2-[3-ethoxypropyl(naphthalen-1-ylsulfonyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide
• SMILES: CCOCCCN(CC(=O)N(Cc1ccccc1)Cc1ccc(C)s1)S(=O)(=O)c1cccc2ccccc12
• InChI: InChI=1S/C30H34N2O4S2/c1-3-36-20-10-19-32(38(34,35)29-16-9-14-26-13-7-8-15-28(26)29)23-30(33)31(21-25-11-5-4-6-12-25)22-27-18-17-24(2)37-27/h4-9,11-18H,3,10,19-23H2,1-2H3
• InChIKey: JZTHKWBMTYCCPM-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 66.92 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.75
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[3-ethoxypropyl(naphthalen-1-ylsulfonyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide?

The IUPAC name of N-benzyl-2-[3-ethoxypropyl(naphthalen-1-ylsulfonyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide (CID 5123382) is N-benzyl-2-[3-ethoxypropyl(naphthalen-1-ylsulfonyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide.

What is the SMILES notation for N-benzyl-2-[3-ethoxypropyl(naphthalen-1-ylsulfonyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide?

The canonical SMILES for N-benzyl-2-[3-ethoxypropyl(naphthalen-1-ylsulfonyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide is CCOCCCN(CC(=O)N(Cc1ccccc1)Cc1ccc(C)s1)S(=O)(=O)c1cccc2ccccc12.

What is the InChIKey of N-benzyl-2-[3-ethoxypropyl(naphthalen-1-ylsulfonyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide?

The InChIKey is JZTHKWBMTYCCPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N2O4S2/c1-3-36-20-10-19-32(38(34,35)29-16-9-14-26-13-7-8-15-28(26)29)23-30(33)31(21-25-11-5-4-6-12-25)22-27-18-17-24(2)37-27/h4-9,11-18H,3,10,19-23H2,1-2H3.

What are the key properties of N-benzyl-2-[3-ethoxypropyl(naphthalen-1-ylsulfonyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide?

N-benzyl-2-[3-ethoxypropyl(naphthalen-1-ylsulfonyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide has a molecular weight of 550.75 g/mol, XLogP of 5.86, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-2-[3-ethoxypropyl(naphthalen-1-ylsulfonyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide is sourced from PubChem (CID 5123382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).