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

C25H36ClN3O3S2 — CID 10301851

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

4-chloro-N-[[5-[4-(heptylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]benzamide (PubChem CID 10301851) has the molecular formula C25H36ClN3O3S2 and a molecular weight of 526.17 g/mol. Its IUPAC name is 4-chloro-N-[[5-[4-(heptylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]benzamide.

Molecular Properties

• Compound Name: 4-chloro-N-[[5-[4-(heptylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
• PubChem CID: 10301851
• Molecular Formula: C25H36ClN3O3S2
• Molecular Weight: 526.17 g/mol
• Exact Mass: 525.19
• IUPAC Name: 4-chloro-N-[[5-[4-(heptylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
• SMILES: CCCCCCCNC1CCCN(S(=O)(=O)c2ccc(CNC(=O)c3ccc(Cl)cc3)s2)CC1
• InChI: InChI=1S/C25H36ClN3O3S2/c1-2-3-4-5-6-16-27-22-8-7-17-29(18-15-22)34(31,32)24-14-13-23(33-24)19-28-25(30)20-9-11-21(26)12-10-20/h9-14,22,27H,2-8,15-19H2,1H3,(H,28,30)
• InChIKey: BRLVCXYGWOZEPV-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 78.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.17
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-(heptylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]benzamide?

The IUPAC name of 4-chloro-N-[[5-[4-(heptylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]benzamide (CID 10301851) is 4-chloro-N-[[5-[4-(heptylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]benzamide.

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

The canonical SMILES for 4-chloro-N-[[5-[4-(heptylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]benzamide is CCCCCCCNC1CCCN(S(=O)(=O)c2ccc(CNC(=O)c3ccc(Cl)cc3)s2)CC1.

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

The InChIKey is BRLVCXYGWOZEPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36ClN3O3S2/c1-2-3-4-5-6-16-27-22-8-7-17-29(18-15-22)34(31,32)24-14-13-23(33-24)19-28-25(30)20-9-11-21(26)12-10-20/h9-14,22,27H,2-8,15-19H2,1H3,(H,28,30).

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

4-chloro-N-[[5-[4-(heptylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]benzamide has a molecular weight of 526.17 g/mol, XLogP of 5.43, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[[5-[4-(heptylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]benzamide is sourced from PubChem (CID 10301851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).