4-chloro-N-[[5-[3-(2-ethylhexylamino)pyrrolidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide;4-chloro-N-[[5-[3-(octylamino)pyrrolidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide

C48H68Cl2N6O6S4 — CID 158023942

About 4-chloro-N-[[5-[3-(2-ethylhexylamino)pyrrolidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide;4-chloro-N-[[5-[3-(octylamino)pyrrolidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide

4-chloro-N-[[5-[3-(2-ethylhexylamino)pyrrolidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide;4-chloro-N-[[5-[3-(octylamino)pyrrolidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide (PubChem CID 158023942) has the molecular formula C48H68Cl2N6O6S4 and a molecular weight of 1024.28 g/mol. Its IUPAC name is 4-chloro-N-[[5-[3-(2-ethylhexylamino)pyrrolidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide;4-chloro-N-[[5-[3-(octylamino)pyrrolidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide.

Molecular Properties

• Compound Name: 4-chloro-N-[[5-[3-(2-ethylhexylamino)pyrrolidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide;4-chloro-N-[[5-[3-(octylamino)pyrrolidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
• PubChem CID: 158023942
• Molecular Formula: C48H68Cl2N6O6S4
• Molecular Weight: 1024.28 g/mol
• Exact Mass: 1022.35
• IUPAC Name: 4-chloro-N-[[5-[3-(2-ethylhexylamino)pyrrolidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide;4-chloro-N-[[5-[3-(octylamino)pyrrolidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
• SMILES: CCCCC(CC)CNC1CCN(S(=O)(=O)c2ccc(CNC(=O)c3ccc(Cl)cc3)s2)C1.CCCCCCCCNC1CCN(S(=O)(=O)c2ccc(CNC(=O)c3ccc(Cl)cc3)s2)C1
• InChI: InChI=1S/2C24H34ClN3O3S2/c1-3-5-6-18(4-2)15-26-21-13-14-28(17-21)33(30,31)23-12-11-22(32-23)16-27-24(29)19-7-9-20(25)10-8-19;1-2-3-4-5-6-7-15-26-21-14-16-28(18-21)33(30,31)23-13-12-22(32-23)17-27-24(29)19-8-10-20(25)11-9-19/h7-12,18,21,26H,3-6,13-17H2,1-2H3,(H,27,29);8-13,21,26H,2-7,14-18H2,1H3,(H,27,29)
• InChIKey: FGJSAZCLAWYSAT-UHFFFAOYSA-N
• XLogP: 9.95
• TPSA: 157.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 25
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1024.28
LogP ≤ 5	9.95
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-[3-(2-ethylhexylamino)pyrrolidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide;4-chloro-N-[[5-[3-(octylamino)pyrrolidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide?

The IUPAC name of 4-chloro-N-[[5-[3-(2-ethylhexylamino)pyrrolidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide;4-chloro-N-[[5-[3-(octylamino)pyrrolidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide (CID 158023942) is 4-chloro-N-[[5-[3-(2-ethylhexylamino)pyrrolidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide;4-chloro-N-[[5-[3-(octylamino)pyrrolidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide.

What is the SMILES notation for 4-chloro-N-[[5-[3-(2-ethylhexylamino)pyrrolidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide;4-chloro-N-[[5-[3-(octylamino)pyrrolidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide?

The canonical SMILES for 4-chloro-N-[[5-[3-(2-ethylhexylamino)pyrrolidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide;4-chloro-N-[[5-[3-(octylamino)pyrrolidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide is CCCCC(CC)CNC1CCN(S(=O)(=O)c2ccc(CNC(=O)c3ccc(Cl)cc3)s2)C1.CCCCCCCCNC1CCN(S(=O)(=O)c2ccc(CNC(=O)c3ccc(Cl)cc3)s2)C1.

What is the InChIKey of 4-chloro-N-[[5-[3-(2-ethylhexylamino)pyrrolidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide;4-chloro-N-[[5-[3-(octylamino)pyrrolidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide?

The InChIKey is FGJSAZCLAWYSAT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H34ClN3O3S2/c1-3-5-6-18(4-2)15-26-21-13-14-28(17-21)33(30,31)23-12-11-22(32-23)16-27-24(29)19-7-9-20(25)10-8-19;1-2-3-4-5-6-7-15-26-21-14-16-28(18-21)33(30,31)23-13-12-22(32-23)17-27-24(29)19-8-10-20(25)11-9-19/h7-12,18,21,26H,3-6,13-17H2,1-2H3,(H,27,29);8-13,21,26H,2-7,14-18H2,1H3,(H,27,29).

What are the key properties of 4-chloro-N-[[5-[3-(2-ethylhexylamino)pyrrolidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide;4-chloro-N-[[5-[3-(octylamino)pyrrolidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide?

4-chloro-N-[[5-[3-(2-ethylhexylamino)pyrrolidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide;4-chloro-N-[[5-[3-(octylamino)pyrrolidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide has a molecular weight of 1024.28 g/mol, XLogP of 9.95, 25 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[[5-[3-(2-ethylhexylamino)pyrrolidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide;4-chloro-N-[[5-[3-(octylamino)pyrrolidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide is sourced from PubChem (CID 158023942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).