N-[2-[4-(benzenesulfonyl)piperazin-1-yl]ethyl]-N-[3-(2-methoxyphenyl)prop-2-enyl]hexanamide

C28H39N3O4S — CID 3568708

About N-[2-[4-(benzenesulfonyl)piperazin-1-yl]ethyl]-N-[3-(2-methoxyphenyl)prop-2-enyl]hexanamide

N-[2-[4-(benzenesulfonyl)piperazin-1-yl]ethyl]-N-[3-(2-methoxyphenyl)prop-2-enyl]hexanamide (PubChem CID 3568708) has the molecular formula C28H39N3O4S and a molecular weight of 513.70 g/mol. Its IUPAC name is N-[2-[4-(benzenesulfonyl)piperazin-1-yl]ethyl]-N-[3-(2-methoxyphenyl)prop-2-enyl]hexanamide.

Molecular Properties

• Compound Name: N-[2-[4-(benzenesulfonyl)piperazin-1-yl]ethyl]-N-[3-(2-methoxyphenyl)prop-2-enyl]hexanamide
• PubChem CID: 3568708
• Molecular Formula: C28H39N3O4S
• Molecular Weight: 513.70 g/mol
• Exact Mass: 513.27
• IUPAC Name: N-[2-[4-(benzenesulfonyl)piperazin-1-yl]ethyl]-N-[3-(2-methoxyphenyl)prop-2-enyl]hexanamide
• SMILES: CCCCCC(=O)N(CC=Cc1ccccc1OC)CCN1CCN(S(=O)(=O)c2ccccc2)CC1
• InChI: InChI=1S/C28H39N3O4S/c1-3-4-6-17-28(32)30(18-11-13-25-12-9-10-16-27(25)35-2)22-19-29-20-23-31(24-21-29)36(33,34)26-14-7-5-8-15-26/h5,7-16H,3-4,6,17-24H2,1-2H3
• InChIKey: HQUPEJJQJSQAFH-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 70.16 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.70
LogP ≤ 5	4.12
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-[2-[4-(benzenesulfonyl)piperazin-1-yl]ethyl]-N-[3-(2-methoxyphenyl)prop-2-enyl]hexanamide?

The IUPAC name of N-[2-[4-(benzenesulfonyl)piperazin-1-yl]ethyl]-N-[3-(2-methoxyphenyl)prop-2-enyl]hexanamide (CID 3568708) is N-[2-[4-(benzenesulfonyl)piperazin-1-yl]ethyl]-N-[3-(2-methoxyphenyl)prop-2-enyl]hexanamide.

What is the SMILES notation for N-[2-[4-(benzenesulfonyl)piperazin-1-yl]ethyl]-N-[3-(2-methoxyphenyl)prop-2-enyl]hexanamide?

The canonical SMILES for N-[2-[4-(benzenesulfonyl)piperazin-1-yl]ethyl]-N-[3-(2-methoxyphenyl)prop-2-enyl]hexanamide is CCCCCC(=O)N(CC=Cc1ccccc1OC)CCN1CCN(S(=O)(=O)c2ccccc2)CC1.

What is the InChIKey of N-[2-[4-(benzenesulfonyl)piperazin-1-yl]ethyl]-N-[3-(2-methoxyphenyl)prop-2-enyl]hexanamide?

The InChIKey is HQUPEJJQJSQAFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N3O4S/c1-3-4-6-17-28(32)30(18-11-13-25-12-9-10-16-27(25)35-2)22-19-29-20-23-31(24-21-29)36(33,34)26-14-7-5-8-15-26/h5,7-16H,3-4,6,17-24H2,1-2H3.

What are the key properties of N-[2-[4-(benzenesulfonyl)piperazin-1-yl]ethyl]-N-[3-(2-methoxyphenyl)prop-2-enyl]hexanamide?

N-[2-[4-(benzenesulfonyl)piperazin-1-yl]ethyl]-N-[3-(2-methoxyphenyl)prop-2-enyl]hexanamide has a molecular weight of 513.70 g/mol, XLogP of 4.12, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-(benzenesulfonyl)piperazin-1-yl]ethyl]-N-[3-(2-methoxyphenyl)prop-2-enyl]hexanamide is sourced from PubChem (CID 3568708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).