2-[4-benzylsulfonyl-7-(5-bromothiophen-2-yl)-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide

C23H29BrN2O7S3 — CID 10211247

About 2-[4-benzylsulfonyl-7-(5-bromothiophen-2-yl)-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide

2-[4-benzylsulfonyl-7-(5-bromothiophen-2-yl)-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide (PubChem CID 10211247) has the molecular formula C23H29BrN2O7S3 and a molecular weight of 621.60 g/mol. Its IUPAC name is 2-[4-benzylsulfonyl-7-(5-bromothiophen-2-yl)-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide.

Molecular Properties

• Compound Name: 2-[4-benzylsulfonyl-7-(5-bromothiophen-2-yl)-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide
• PubChem CID: 10211247
• Molecular Formula: C23H29BrN2O7S3
• Molecular Weight: 621.60 g/mol
• Exact Mass: 620.03
• IUPAC Name: 2-[4-benzylsulfonyl-7-(5-bromothiophen-2-yl)-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide
• SMILES: O=C(CC1(c2ccc(Br)s2)CCN(S(=O)(=O)Cc2ccccc2)CCS1(=O)=O)NOC1CCCCO1
• InChI: InChI=1S/C23H29BrN2O7S3/c24-20-10-9-19(34-20)23(16-21(27)25-33-22-8-4-5-14-32-22)11-12-26(13-15-35(23,28)29)36(30,31)17-18-6-2-1-3-7-18/h1-3,6-7,9-10,22H,4-5,8,11-17H2,(H,25,27)
• InChIKey: KQHTZBIOWWGHBG-UHFFFAOYSA-N
• XLogP: 3.32
• TPSA: 119.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	621.60
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-benzylsulfonyl-7-(5-bromothiophen-2-yl)-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide?

The IUPAC name of 2-[4-benzylsulfonyl-7-(5-bromothiophen-2-yl)-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide (CID 10211247) is 2-[4-benzylsulfonyl-7-(5-bromothiophen-2-yl)-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide.

What is the SMILES notation for 2-[4-benzylsulfonyl-7-(5-bromothiophen-2-yl)-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide?

The canonical SMILES for 2-[4-benzylsulfonyl-7-(5-bromothiophen-2-yl)-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide is O=C(CC1(c2ccc(Br)s2)CCN(S(=O)(=O)Cc2ccccc2)CCS1(=O)=O)NOC1CCCCO1.

What is the InChIKey of 2-[4-benzylsulfonyl-7-(5-bromothiophen-2-yl)-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide?

The InChIKey is KQHTZBIOWWGHBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29BrN2O7S3/c24-20-10-9-19(34-20)23(16-21(27)25-33-22-8-4-5-14-32-22)11-12-26(13-15-35(23,28)29)36(30,31)17-18-6-2-1-3-7-18/h1-3,6-7,9-10,22H,4-5,8,11-17H2,(H,25,27).

What are the key properties of 2-[4-benzylsulfonyl-7-(5-bromothiophen-2-yl)-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide?

2-[4-benzylsulfonyl-7-(5-bromothiophen-2-yl)-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide has a molecular weight of 621.60 g/mol, XLogP of 3.32, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-benzylsulfonyl-7-(5-bromothiophen-2-yl)-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide is sourced from PubChem (CID 10211247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).