4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[3-(methoxymethoxy)-2-methylphenoxy]-N-[4-[(1-methylpiperidin-2-yl)amino]-3-nitrophenyl]sulfonylbenzamide

C47H57ClN6O8S — CID 90843685

About 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[3-(methoxymethoxy)-2-methylphenoxy]-N-[4-[(1-methylpiperidin-2-yl)amino]-3-nitrophenyl]sulfonylbenzamide

4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[3-(methoxymethoxy)-2-methylphenoxy]-N-[4-[(1-methylpiperidin-2-yl)amino]-3-nitrophenyl]sulfonylbenzamide (PubChem CID 90843685) has the molecular formula C47H57ClN6O8S and a molecular weight of 901.53 g/mol. Its IUPAC name is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[3-(methoxymethoxy)-2-methylphenoxy]-N-[4-[(1-methylpiperidin-2-yl)amino]-3-nitrophenyl]sulfonylbenzamide.

Molecular Properties

• Compound Name: 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[3-(methoxymethoxy)-2-methylphenoxy]-N-[4-[(1-methylpiperidin-2-yl)amino]-3-nitrophenyl]sulfonylbenzamide
• PubChem CID: 90843685
• Molecular Formula: C47H57ClN6O8S
• Molecular Weight: 901.53 g/mol
• Exact Mass: 900.36
• IUPAC Name: 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[3-(methoxymethoxy)-2-methylphenoxy]-N-[4-[(1-methylpiperidin-2-yl)amino]-3-nitrophenyl]sulfonylbenzamide
• SMILES: COCOc1cccc(Oc2cc(N3CCN(CC4=C(c5ccc(Cl)cc5)CC(C)(C)CC4)CC3)ccc2C(=O)NS(=O)(=O)c2ccc(NC3CCCCN3C)c([N+](=O)[O-])c2)c1C
• InChI: InChI=1S/C47H57ClN6O8S/c1-32-42(61-31-60-5)9-8-10-43(32)62-44-27-36(53-25-23-52(24-26-53)30-34-20-21-47(2,3)29-39(34)33-12-14-35(48)15-13-33)16-18-38(44)46(55)50-63(58,59)37-17-19-40(41(28-37)54(56)57)49-45-11-6-7-22-51(45)4/h8-10,12-19,27-28,45,49H,6-7,11,20-26,29-31H2,1-5H3,(H,50,55)
• InChIKey: ZARXKQDOUTWFEY-UHFFFAOYSA-N
• XLogP: 9.09
• TPSA: 155.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	901.53
LogP ≤ 5	9.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[3-(methoxymethoxy)-2-methylphenoxy]-N-[4-[(1-methylpiperidin-2-yl)amino]-3-nitrophenyl]sulfonylbenzamide?

The IUPAC name of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[3-(methoxymethoxy)-2-methylphenoxy]-N-[4-[(1-methylpiperidin-2-yl)amino]-3-nitrophenyl]sulfonylbenzamide (CID 90843685) is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[3-(methoxymethoxy)-2-methylphenoxy]-N-[4-[(1-methylpiperidin-2-yl)amino]-3-nitrophenyl]sulfonylbenzamide.

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

The canonical SMILES for 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[3-(methoxymethoxy)-2-methylphenoxy]-N-[4-[(1-methylpiperidin-2-yl)amino]-3-nitrophenyl]sulfonylbenzamide is COCOc1cccc(Oc2cc(N3CCN(CC4=C(c5ccc(Cl)cc5)CC(C)(C)CC4)CC3)ccc2C(=O)NS(=O)(=O)c2ccc(NC3CCCCN3C)c([N+](=O)[O-])c2)c1C.

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

The InChIKey is ZARXKQDOUTWFEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H57ClN6O8S/c1-32-42(61-31-60-5)9-8-10-43(32)62-44-27-36(53-25-23-52(24-26-53)30-34-20-21-47(2,3)29-39(34)33-12-14-35(48)15-13-33)16-18-38(44)46(55)50-63(58,59)37-17-19-40(41(28-37)54(56)57)49-45-11-6-7-22-51(45)4/h8-10,12-19,27-28,45,49H,6-7,11,20-26,29-31H2,1-5H3,(H,50,55).

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

4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[3-(methoxymethoxy)-2-methylphenoxy]-N-[4-[(1-methylpiperidin-2-yl)amino]-3-nitrophenyl]sulfonylbenzamide has a molecular weight of 901.53 g/mol, XLogP of 9.09, 15 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[3-(methoxymethoxy)-2-methylphenoxy]-N-[4-[(1-methylpiperidin-2-yl)amino]-3-nitrophenyl]sulfonylbenzamide is sourced from PubChem (CID 90843685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).