[3-(benzenesulfonyl)-4-butoxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl]-[4-[2-(2-chlorophenyl)ethyl]piperazin-1-yl]methanone

C31H35ClN2O6S2 — CID 59060169

About [3-(benzenesulfonyl)-4-butoxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl]-[4-[2-(2-chlorophenyl)ethyl]piperazin-1-yl]methanone

[3-(benzenesulfonyl)-4-butoxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl]-[4-[2-(2-chlorophenyl)ethyl]piperazin-1-yl]methanone (PubChem CID 59060169) has the molecular formula C31H35ClN2O6S2 and a molecular weight of 631.22 g/mol. Its IUPAC name is [3-(benzenesulfonyl)-4-butoxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl]-[4-[2-(2-chlorophenyl)ethyl]piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [3-(benzenesulfonyl)-4-butoxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl]-[4-[2-(2-chlorophenyl)ethyl]piperazin-1-yl]methanone
• PubChem CID: 59060169
• Molecular Formula: C31H35ClN2O6S2
• Molecular Weight: 631.22 g/mol
• Exact Mass: 630.16
• IUPAC Name: [3-(benzenesulfonyl)-4-butoxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl]-[4-[2-(2-chlorophenyl)ethyl]piperazin-1-yl]methanone
• SMILES: CCCCOc1c(C(=O)N2CCN(CCc3ccccc3Cl)CC2)ccc2c1C(S(=O)(=O)c1ccccc1)CS2(=O)=O
• InChI: InChI=1S/C31H35ClN2O6S2/c1-2-3-21-40-30-25(31(35)34-19-17-33(18-20-34)16-15-23-9-7-8-12-26(23)32)13-14-27-29(30)28(22-41(27,36)37)42(38,39)24-10-5-4-6-11-24/h4-14,28H,2-3,15-22H2,1H3
• InChIKey: VKMCHCBQOWXVQY-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 101.06 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	631.22
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-(benzenesulfonyl)-4-butoxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl]-[4-[2-(2-chlorophenyl)ethyl]piperazin-1-yl]methanone?

The IUPAC name of [3-(benzenesulfonyl)-4-butoxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl]-[4-[2-(2-chlorophenyl)ethyl]piperazin-1-yl]methanone (CID 59060169) is [3-(benzenesulfonyl)-4-butoxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl]-[4-[2-(2-chlorophenyl)ethyl]piperazin-1-yl]methanone.

What is the SMILES notation for [3-(benzenesulfonyl)-4-butoxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl]-[4-[2-(2-chlorophenyl)ethyl]piperazin-1-yl]methanone?

The canonical SMILES for [3-(benzenesulfonyl)-4-butoxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl]-[4-[2-(2-chlorophenyl)ethyl]piperazin-1-yl]methanone is CCCCOc1c(C(=O)N2CCN(CCc3ccccc3Cl)CC2)ccc2c1C(S(=O)(=O)c1ccccc1)CS2(=O)=O.

What is the InChIKey of [3-(benzenesulfonyl)-4-butoxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl]-[4-[2-(2-chlorophenyl)ethyl]piperazin-1-yl]methanone?

The InChIKey is VKMCHCBQOWXVQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35ClN2O6S2/c1-2-3-21-40-30-25(31(35)34-19-17-33(18-20-34)16-15-23-9-7-8-12-26(23)32)13-14-27-29(30)28(22-41(27,36)37)42(38,39)24-10-5-4-6-11-24/h4-14,28H,2-3,15-22H2,1H3.

What are the key properties of [3-(benzenesulfonyl)-4-butoxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl]-[4-[2-(2-chlorophenyl)ethyl]piperazin-1-yl]methanone?

[3-(benzenesulfonyl)-4-butoxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl]-[4-[2-(2-chlorophenyl)ethyl]piperazin-1-yl]methanone has a molecular weight of 631.22 g/mol, XLogP of 4.82, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(benzenesulfonyl)-4-butoxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl]-[4-[2-(2-chlorophenyl)ethyl]piperazin-1-yl]methanone is sourced from PubChem (CID 59060169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).