2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide

C22H27N4O3S2+ — CID 2090177

About 2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide

2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide (PubChem CID 2090177) has the molecular formula C22H27N4O3S2+ and a molecular weight of 459.62 g/mol. Its IUPAC name is 2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
• PubChem CID: 2090177
• Molecular Formula: C22H27N4O3S2+
• Molecular Weight: 459.62 g/mol
• Exact Mass: 459.15
• IUPAC Name: 2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
• SMILES: C[C@H]1CCc2c(sc(NC(=O)C[NH+]3CCN(S(=O)(=O)c4ccccc4)CC3)c2C#N)C1
• InChI: InChI=1S/C22H26N4O3S2/c1-16-7-8-18-19(14-23)22(30-20(18)13-16)24-21(27)15-25-9-11-26(12-10-25)31(28,29)17-5-3-2-4-6-17/h2-6,16H,7-13,15H2,1H3,(H,24,27)/p+1/t16-/m0/s1
• InChIKey: QFGHHBFEAJUJGF-INIZCTEOSA-O
• XLogP: 1.27
• TPSA: 94.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.62
LogP ≤ 5	1.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide?

The IUPAC name of 2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide (CID 2090177) is 2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide.

What is the SMILES notation for 2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide?

The canonical SMILES for 2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide is C[C@H]1CCc2c(sc(NC(=O)C[NH+]3CCN(S(=O)(=O)c4ccccc4)CC3)c2C#N)C1.

What is the InChIKey of 2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide?

The InChIKey is QFGHHBFEAJUJGF-INIZCTEOSA-O. The full InChI is InChI=1S/C22H26N4O3S2/c1-16-7-8-18-19(14-23)22(30-20(18)13-16)24-21(27)15-25-9-11-26(12-10-25)31(28,29)17-5-3-2-4-6-17/h2-6,16H,7-13,15H2,1H3,(H,24,27)/p+1/t16-/m0/s1.

What are the key properties of 2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide?

2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide has a molecular weight of 459.62 g/mol, XLogP of 1.27, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide is sourced from PubChem (CID 2090177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).