N-[[5-[4-(butylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]-4-chlorobenzamide;4-chloro-N-[[5-[4-(pentylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]benzamide

C45H62Cl2N6O6S4 — CID 159352689

About N-[[5-[4-(butylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]-4-chlorobenzamide;4-chloro-N-[[5-[4-(pentylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]benzamide

N-[[5-[4-(butylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]-4-chlorobenzamide;4-chloro-N-[[5-[4-(pentylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]benzamide (PubChem CID 159352689) has the molecular formula C45H62Cl2N6O6S4 and a molecular weight of 982.20 g/mol. Its IUPAC name is N-[[5-[4-(butylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]-4-chlorobenzamide;4-chloro-N-[[5-[4-(pentylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]benzamide.

Molecular Properties

• Compound Name: N-[[5-[4-(butylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]-4-chlorobenzamide;4-chloro-N-[[5-[4-(pentylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
• PubChem CID: 159352689
• Molecular Formula: C45H62Cl2N6O6S4
• Molecular Weight: 982.20 g/mol
• Exact Mass: 980.30
• IUPAC Name: N-[[5-[4-(butylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]-4-chlorobenzamide;4-chloro-N-[[5-[4-(pentylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
• SMILES: CCCCCNC1CCCN(S(=O)(=O)c2ccc(CNC(=O)c3ccc(Cl)cc3)s2)CC1.CCCCNC1CCCN(S(=O)(=O)c2ccc(CNC(=O)c3ccc(Cl)cc3)s2)CC1
• InChI: InChI=1S/C23H32ClN3O3S2.C22H30ClN3O3S2/c1-2-3-4-14-25-20-6-5-15-27(16-13-20)32(29,30)22-12-11-21(31-22)17-26-23(28)18-7-9-19(24)10-8-18;1-2-3-13-24-19-5-4-14-26(15-12-19)31(28,29)21-11-10-20(30-21)16-25-22(27)17-6-8-18(23)9-7-17/h7-12,20,25H,2-6,13-17H2,1H3,(H,26,28);6-11,19,24H,2-5,12-16H2,1H3,(H,25,27)
• InChIKey: LHNKGTSELYJPAR-UHFFFAOYSA-N
• XLogP: 8.92
• TPSA: 157.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	982.20
LogP ≤ 5	8.92
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[5-[4-(butylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]-4-chlorobenzamide;4-chloro-N-[[5-[4-(pentylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]benzamide?

The IUPAC name of N-[[5-[4-(butylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]-4-chlorobenzamide;4-chloro-N-[[5-[4-(pentylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]benzamide (CID 159352689) is N-[[5-[4-(butylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]-4-chlorobenzamide;4-chloro-N-[[5-[4-(pentylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]benzamide.

What is the SMILES notation for N-[[5-[4-(butylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]-4-chlorobenzamide;4-chloro-N-[[5-[4-(pentylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]benzamide?

The canonical SMILES for N-[[5-[4-(butylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]-4-chlorobenzamide;4-chloro-N-[[5-[4-(pentylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]benzamide is CCCCCNC1CCCN(S(=O)(=O)c2ccc(CNC(=O)c3ccc(Cl)cc3)s2)CC1.CCCCNC1CCCN(S(=O)(=O)c2ccc(CNC(=O)c3ccc(Cl)cc3)s2)CC1.

What is the InChIKey of N-[[5-[4-(butylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]-4-chlorobenzamide;4-chloro-N-[[5-[4-(pentylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]benzamide?

The InChIKey is LHNKGTSELYJPAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32ClN3O3S2.C22H30ClN3O3S2/c1-2-3-4-14-25-20-6-5-15-27(16-13-20)32(29,30)22-12-11-21(31-22)17-26-23(28)18-7-9-19(24)10-8-18;1-2-3-13-24-19-5-4-14-26(15-12-19)31(28,29)21-11-10-20(30-21)16-25-22(27)17-6-8-18(23)9-7-17/h7-12,20,25H,2-6,13-17H2,1H3,(H,26,28);6-11,19,24H,2-5,12-16H2,1H3,(H,25,27).

What are the key properties of N-[[5-[4-(butylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]-4-chlorobenzamide;4-chloro-N-[[5-[4-(pentylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]benzamide?

N-[[5-[4-(butylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]-4-chlorobenzamide;4-chloro-N-[[5-[4-(pentylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]benzamide has a molecular weight of 982.20 g/mol, XLogP of 8.92, 19 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-[4-(butylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]-4-chlorobenzamide;4-chloro-N-[[5-[4-(pentylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]benzamide is sourced from PubChem (CID 159352689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).