4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-[(1-oxo-1-propan-2-yloxy-1λ5-phosphinan-4-yl)methylamino]phenyl]sulfonyl-2-(13-oxa-2,4,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraen-10-yl)benzamide

C50H60ClN8O8PS — CID 146404431

About 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-[(1-oxo-1-propan-2-yloxy-1λ5-phosphinan-4-yl)methylamino]phenyl]sulfonyl-2-(13-oxa-2,4,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraen-10-yl)benzamide

4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-[(1-oxo-1-propan-2-yloxy-1λ5-phosphinan-4-yl)methylamino]phenyl]sulfonyl-2-(13-oxa-2,4,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraen-10-yl)benzamide (PubChem CID 146404431) has the molecular formula C50H60ClN8O8PS and a molecular weight of 999.57 g/mol. Its IUPAC name is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-[(1-oxo-1-propan-2-yloxy-1λ5-phosphinan-4-yl)methylamino]phenyl]sulfonyl-2-(13-oxa-2,4,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraen-10-yl)benzamide.

Molecular Properties

• Compound Name: 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-[(1-oxo-1-propan-2-yloxy-1λ5-phosphinan-4-yl)methylamino]phenyl]sulfonyl-2-(13-oxa-2,4,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraen-10-yl)benzamide
• PubChem CID: 146404431
• Molecular Formula: C50H60ClN8O8PS
• Molecular Weight: 999.57 g/mol
• Exact Mass: 998.37
• IUPAC Name: 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-[(1-oxo-1-propan-2-yloxy-1λ5-phosphinan-4-yl)methylamino]phenyl]sulfonyl-2-(13-oxa-2,4,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraen-10-yl)benzamide
• SMILES: CC(C)OP1(=O)CCC(CNc2ccc(S(=O)(=O)NC(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CC(C)(C)CC5)CC4)cc3N3CCOc4nc5[nH]ccc5cc43)cc2[N+](=O)[O-])CC1
• InChI: InChI=1S/C50H60ClN8O8PS/c1-33(2)67-68(63)25-15-34(16-26-68)31-53-43-12-10-40(29-45(43)59(61)62)69(64,65)55-48(60)41-11-9-39(28-44(41)58-23-24-66-49-46(58)27-36-14-18-52-47(36)54-49)57-21-19-56(20-22-57)32-37-13-17-50(3,4)30-42(37)35-5-7-38(51)8-6-35/h5-12,14,18,27-29,33-34,53H,13,15-17,19-26,30-32H2,1-4H3,(H,52,54)(H,55,60)
• InChIKey: XNFFXVVVUHGROJ-UHFFFAOYSA-N
• XLogP: 10.08
• TPSA: 192.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	999.57
LogP ≤ 5	10.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', '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]-N-[3-nitro-4-[(1-oxo-1-propan-2-yloxy-1λ5-phosphinan-4-yl)methylamino]phenyl]sulfonyl-2-(13-oxa-2,4,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraen-10-yl)benzamide?

The IUPAC name of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-[(1-oxo-1-propan-2-yloxy-1λ5-phosphinan-4-yl)methylamino]phenyl]sulfonyl-2-(13-oxa-2,4,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraen-10-yl)benzamide (CID 146404431) is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-[(1-oxo-1-propan-2-yloxy-1λ5-phosphinan-4-yl)methylamino]phenyl]sulfonyl-2-(13-oxa-2,4,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraen-10-yl)benzamide.

What is the SMILES notation for 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-[(1-oxo-1-propan-2-yloxy-1λ5-phosphinan-4-yl)methylamino]phenyl]sulfonyl-2-(13-oxa-2,4,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraen-10-yl)benzamide?

The canonical SMILES for 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-[(1-oxo-1-propan-2-yloxy-1λ5-phosphinan-4-yl)methylamino]phenyl]sulfonyl-2-(13-oxa-2,4,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraen-10-yl)benzamide is CC(C)OP1(=O)CCC(CNc2ccc(S(=O)(=O)NC(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CC(C)(C)CC5)CC4)cc3N3CCOc4nc5[nH]ccc5cc43)cc2[N+](=O)[O-])CC1.

What is the InChIKey of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-[(1-oxo-1-propan-2-yloxy-1λ5-phosphinan-4-yl)methylamino]phenyl]sulfonyl-2-(13-oxa-2,4,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraen-10-yl)benzamide?

The InChIKey is XNFFXVVVUHGROJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H60ClN8O8PS/c1-33(2)67-68(63)25-15-34(16-26-68)31-53-43-12-10-40(29-45(43)59(61)62)69(64,65)55-48(60)41-11-9-39(28-44(41)58-23-24-66-49-46(58)27-36-14-18-52-47(36)54-49)57-21-19-56(20-22-57)32-37-13-17-50(3,4)30-42(37)35-5-7-38(51)8-6-35/h5-12,14,18,27-29,33-34,53H,13,15-17,19-26,30-32H2,1-4H3,(H,52,54)(H,55,60).

What are the key properties of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-[(1-oxo-1-propan-2-yloxy-1λ5-phosphinan-4-yl)methylamino]phenyl]sulfonyl-2-(13-oxa-2,4,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraen-10-yl)benzamide?

4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-[(1-oxo-1-propan-2-yloxy-1λ5-phosphinan-4-yl)methylamino]phenyl]sulfonyl-2-(13-oxa-2,4,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraen-10-yl)benzamide has a molecular weight of 999.57 g/mol, XLogP of 10.08, 14 rotatable bonds, 3 hydrogen bond donors, and 13 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]-N-[3-nitro-4-[(1-oxo-1-propan-2-yloxy-1λ5-phosphinan-4-yl)methylamino]phenyl]sulfonyl-2-(13-oxa-2,4,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraen-10-yl)benzamide is sourced from PubChem (CID 146404431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).