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

C49H70Cl2N6O6S4 — CID 161299912

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

4-chloro-N-[[5-[4-(octylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]benzamide;4-chloro-N-[[5-[4-(pentylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]benzamide (PubChem CID 161299912) has the molecular formula C49H70Cl2N6O6S4 and a molecular weight of 1038.31 g/mol. Its IUPAC name is 4-chloro-N-[[5-[4-(octylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]benzamide;4-chloro-N-[[5-[4-(pentylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]benzamide.

Molecular Properties

• Compound Name: 4-chloro-N-[[5-[4-(octylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]benzamide;4-chloro-N-[[5-[4-(pentylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
• PubChem CID: 161299912
• Molecular Formula: C49H70Cl2N6O6S4
• Molecular Weight: 1038.31 g/mol
• Exact Mass: 1036.36
• IUPAC Name: 4-chloro-N-[[5-[4-(octylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]benzamide;4-chloro-N-[[5-[4-(pentylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
• SMILES: CCCCCCCCNC1CCCN(S(=O)(=O)c2ccc(CNC(=O)c3ccc(Cl)cc3)s2)CC1.CCCCCNC1CCCN(S(=O)(=O)c2ccc(CNC(=O)c3ccc(Cl)cc3)s2)CC1
• InChI: InChI=1S/C26H38ClN3O3S2.C23H32ClN3O3S2/c1-2-3-4-5-6-7-17-28-23-9-8-18-30(19-16-23)35(32,33)25-15-14-24(34-25)20-29-26(31)21-10-12-22(27)13-11-21;1-2-3-4-14-25-20-6-5-15-27(16-13-20)32(29,30)22-12-11-21(31-22)17-26-23(28)18-7-9-19(24)10-8-18/h10-15,23,28H,2-9,16-20H2,1H3,(H,29,31);7-12,20,25H,2-6,13-17H2,1H3,(H,26,28)
• InChIKey: VHLVSAOLNCZHIS-UHFFFAOYSA-N
• XLogP: 10.48
• TPSA: 157.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 23
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1038.31
LogP ≤ 5	10.48
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 4-chloro-N-[[5-[4-(octylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]benzamide;4-chloro-N-[[5-[4-(pentylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]benzamide?

The IUPAC name of 4-chloro-N-[[5-[4-(octylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]benzamide;4-chloro-N-[[5-[4-(pentylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]benzamide (CID 161299912) is 4-chloro-N-[[5-[4-(octylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]benzamide;4-chloro-N-[[5-[4-(pentylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]benzamide.

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

The canonical SMILES for 4-chloro-N-[[5-[4-(octylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]benzamide;4-chloro-N-[[5-[4-(pentylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]benzamide is CCCCCCCCNC1CCCN(S(=O)(=O)c2ccc(CNC(=O)c3ccc(Cl)cc3)s2)CC1.CCCCCNC1CCCN(S(=O)(=O)c2ccc(CNC(=O)c3ccc(Cl)cc3)s2)CC1.

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

The InChIKey is VHLVSAOLNCZHIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38ClN3O3S2.C23H32ClN3O3S2/c1-2-3-4-5-6-7-17-28-23-9-8-18-30(19-16-23)35(32,33)25-15-14-24(34-25)20-29-26(31)21-10-12-22(27)13-11-21;1-2-3-4-14-25-20-6-5-15-27(16-13-20)32(29,30)22-12-11-21(31-22)17-26-23(28)18-7-9-19(24)10-8-18/h10-15,23,28H,2-9,16-20H2,1H3,(H,29,31);7-12,20,25H,2-6,13-17H2,1H3,(H,26,28).

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

4-chloro-N-[[5-[4-(octylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]benzamide;4-chloro-N-[[5-[4-(pentylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]benzamide has a molecular weight of 1038.31 g/mol, XLogP of 10.48, 23 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[[5-[4-(octylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]benzamide;4-chloro-N-[[5-[4-(pentylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]benzamide is sourced from PubChem (CID 161299912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).