2-(2-chlorophenoxy)-4-[4-[[2-(4-chlorophenyl)cyclohepten-1-yl]methyl]piperazin-1-yl]-N-[4-[(1-methylpiperidin-4-yl)amino]-3-nitrophenyl]sulfonylbenzamide

C43H48Cl2N6O6S — CID 67225635

About 2-(2-chlorophenoxy)-4-[4-[[2-(4-chlorophenyl)cyclohepten-1-yl]methyl]piperazin-1-yl]-N-[4-[(1-methylpiperidin-4-yl)amino]-3-nitrophenyl]sulfonylbenzamide

2-(2-chlorophenoxy)-4-[4-[[2-(4-chlorophenyl)cyclohepten-1-yl]methyl]piperazin-1-yl]-N-[4-[(1-methylpiperidin-4-yl)amino]-3-nitrophenyl]sulfonylbenzamide (PubChem CID 67225635) has the molecular formula C43H48Cl2N6O6S and a molecular weight of 847.87 g/mol. Its IUPAC name is 2-(2-chlorophenoxy)-4-[4-[[2-(4-chlorophenyl)cyclohepten-1-yl]methyl]piperazin-1-yl]-N-[4-[(1-methylpiperidin-4-yl)amino]-3-nitrophenyl]sulfonylbenzamide.

Molecular Properties

• Compound Name: 2-(2-chlorophenoxy)-4-[4-[[2-(4-chlorophenyl)cyclohepten-1-yl]methyl]piperazin-1-yl]-N-[4-[(1-methylpiperidin-4-yl)amino]-3-nitrophenyl]sulfonylbenzamide
• PubChem CID: 67225635
• Molecular Formula: C43H48Cl2N6O6S
• Molecular Weight: 847.87 g/mol
• Exact Mass: 846.27
• IUPAC Name: 2-(2-chlorophenoxy)-4-[4-[[2-(4-chlorophenyl)cyclohepten-1-yl]methyl]piperazin-1-yl]-N-[4-[(1-methylpiperidin-4-yl)amino]-3-nitrophenyl]sulfonylbenzamide
• SMILES: CN1CCC(Nc2ccc(S(=O)(=O)NC(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CCCCC5)CC4)cc3Oc3ccccc3Cl)cc2[N+](=O)[O-])CC1
• InChI: InChI=1S/C43H48Cl2N6O6S/c1-48-21-19-33(20-22-48)46-39-18-16-35(28-40(39)51(53)54)58(55,56)47-43(52)37-17-15-34(27-42(37)57-41-10-6-5-9-38(41)45)50-25-23-49(24-26-50)29-31-7-3-2-4-8-36(31)30-11-13-32(44)14-12-30/h5-6,9-18,27-28,33,46H,2-4,7-8,19-26,29H2,1H3,(H,47,52)
• InChIKey: SSVWKBPOQJTKBD-UHFFFAOYSA-N
• XLogP: 8.86
• TPSA: 137.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	847.87
LogP ≤ 5	8.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenoxy)-4-[4-[[2-(4-chlorophenyl)cyclohepten-1-yl]methyl]piperazin-1-yl]-N-[4-[(1-methylpiperidin-4-yl)amino]-3-nitrophenyl]sulfonylbenzamide?

The IUPAC name of 2-(2-chlorophenoxy)-4-[4-[[2-(4-chlorophenyl)cyclohepten-1-yl]methyl]piperazin-1-yl]-N-[4-[(1-methylpiperidin-4-yl)amino]-3-nitrophenyl]sulfonylbenzamide (CID 67225635) is 2-(2-chlorophenoxy)-4-[4-[[2-(4-chlorophenyl)cyclohepten-1-yl]methyl]piperazin-1-yl]-N-[4-[(1-methylpiperidin-4-yl)amino]-3-nitrophenyl]sulfonylbenzamide.

What is the SMILES notation for 2-(2-chlorophenoxy)-4-[4-[[2-(4-chlorophenyl)cyclohepten-1-yl]methyl]piperazin-1-yl]-N-[4-[(1-methylpiperidin-4-yl)amino]-3-nitrophenyl]sulfonylbenzamide?

The canonical SMILES for 2-(2-chlorophenoxy)-4-[4-[[2-(4-chlorophenyl)cyclohepten-1-yl]methyl]piperazin-1-yl]-N-[4-[(1-methylpiperidin-4-yl)amino]-3-nitrophenyl]sulfonylbenzamide is CN1CCC(Nc2ccc(S(=O)(=O)NC(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CCCCC5)CC4)cc3Oc3ccccc3Cl)cc2[N+](=O)[O-])CC1.

What is the InChIKey of 2-(2-chlorophenoxy)-4-[4-[[2-(4-chlorophenyl)cyclohepten-1-yl]methyl]piperazin-1-yl]-N-[4-[(1-methylpiperidin-4-yl)amino]-3-nitrophenyl]sulfonylbenzamide?

The InChIKey is SSVWKBPOQJTKBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H48Cl2N6O6S/c1-48-21-19-33(20-22-48)46-39-18-16-35(28-40(39)51(53)54)58(55,56)47-43(52)37-17-15-34(27-42(37)57-41-10-6-5-9-38(41)45)50-25-23-49(24-26-50)29-31-7-3-2-4-8-36(31)30-11-13-32(44)14-12-30/h5-6,9-18,27-28,33,46H,2-4,7-8,19-26,29H2,1H3,(H,47,52).

What are the key properties of 2-(2-chlorophenoxy)-4-[4-[[2-(4-chlorophenyl)cyclohepten-1-yl]methyl]piperazin-1-yl]-N-[4-[(1-methylpiperidin-4-yl)amino]-3-nitrophenyl]sulfonylbenzamide?

2-(2-chlorophenoxy)-4-[4-[[2-(4-chlorophenyl)cyclohepten-1-yl]methyl]piperazin-1-yl]-N-[4-[(1-methylpiperidin-4-yl)amino]-3-nitrophenyl]sulfonylbenzamide has a molecular weight of 847.87 g/mol, XLogP of 8.86, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-chlorophenoxy)-4-[4-[[2-(4-chlorophenyl)cyclohepten-1-yl]methyl]piperazin-1-yl]-N-[4-[(1-methylpiperidin-4-yl)amino]-3-nitrophenyl]sulfonylbenzamide is sourced from PubChem (CID 67225635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).