N'-[[(2S)-4-(1-benzothiophen-2-ylsulfonyl)piperazin-2-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine

C26H35N5O2S2 — CID 122192967

About N'-[[(2S)-4-(1-benzothiophen-2-ylsulfonyl)piperazin-2-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine

N'-[[(2S)-4-(1-benzothiophen-2-ylsulfonyl)piperazin-2-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine (PubChem CID 122192967) has the molecular formula C26H35N5O2S2 and a molecular weight of 513.73 g/mol. Its IUPAC name is N'-[[(2S)-4-(1-benzothiophen-2-ylsulfonyl)piperazin-2-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine.

Molecular Properties

• Compound Name: N'-[[(2S)-4-(1-benzothiophen-2-ylsulfonyl)piperazin-2-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine
• PubChem CID: 122192967
• Molecular Formula: C26H35N5O2S2
• Molecular Weight: 513.73 g/mol
• Exact Mass: 513.22
• IUPAC Name: N'-[[(2S)-4-(1-benzothiophen-2-ylsulfonyl)piperazin-2-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine
• SMILES: NCCCCN(C[C@H]1CN(S(=O)(=O)c2cc3ccccc3s2)CCN1)[C@H]1CCCc2cccnc21
• InChI: InChI=1S/C26H35N5O2S2/c27-12-3-4-15-30(23-10-5-8-20-9-6-13-29-26(20)23)18-22-19-31(16-14-28-22)35(32,33)25-17-21-7-1-2-11-24(21)34-25/h1-2,6-7,9,11,13,17,22-23,28H,3-5,8,10,12,14-16,18-19,27H2/t22-,23-/m0/s1
• InChIKey: MNNBALJLXVSZMB-GOTSBHOMSA-N
• XLogP: 3.38
• TPSA: 91.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.73
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	2
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 N'-[[(2S)-4-(1-benzothiophen-2-ylsulfonyl)piperazin-2-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine?

The IUPAC name of N'-[[(2S)-4-(1-benzothiophen-2-ylsulfonyl)piperazin-2-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine (CID 122192967) is N'-[[(2S)-4-(1-benzothiophen-2-ylsulfonyl)piperazin-2-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine.

What is the SMILES notation for N'-[[(2S)-4-(1-benzothiophen-2-ylsulfonyl)piperazin-2-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine?

The canonical SMILES for N'-[[(2S)-4-(1-benzothiophen-2-ylsulfonyl)piperazin-2-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine is NCCCCN(C[C@H]1CN(S(=O)(=O)c2cc3ccccc3s2)CCN1)[C@H]1CCCc2cccnc21.

What is the InChIKey of N'-[[(2S)-4-(1-benzothiophen-2-ylsulfonyl)piperazin-2-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine?

The InChIKey is MNNBALJLXVSZMB-GOTSBHOMSA-N. The full InChI is InChI=1S/C26H35N5O2S2/c27-12-3-4-15-30(23-10-5-8-20-9-6-13-29-26(20)23)18-22-19-31(16-14-28-22)35(32,33)25-17-21-7-1-2-11-24(21)34-25/h1-2,6-7,9,11,13,17,22-23,28H,3-5,8,10,12,14-16,18-19,27H2/t22-,23-/m0/s1.

What are the key properties of N'-[[(2S)-4-(1-benzothiophen-2-ylsulfonyl)piperazin-2-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine?

N'-[[(2S)-4-(1-benzothiophen-2-ylsulfonyl)piperazin-2-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine has a molecular weight of 513.73 g/mol, XLogP of 3.38, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[[(2S)-4-(1-benzothiophen-2-ylsulfonyl)piperazin-2-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine is sourced from PubChem (CID 122192967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).