[6-(carboxyamino)-4-[5-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[[4-[methyl(oxan-4-yl)amino]-3-nitrophenyl]sulfonylcarbamoyl]phenoxy]-2-pyridinyl]carbamic acid

C45H51ClN8O11S — CID 87433913

About [6-(carboxyamino)-4-[5-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[[4-[methyl(oxan-4-yl)amino]-3-nitrophenyl]sulfonylcarbamoyl]phenoxy]-2-pyridinyl]carbamic acid

[6-(carboxyamino)-4-[5-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[[4-[methyl(oxan-4-yl)amino]-3-nitrophenyl]sulfonylcarbamoyl]phenoxy]-2-pyridinyl]carbamic acid (PubChem CID 87433913) has the molecular formula C45H51ClN8O11S and a molecular weight of 947.47 g/mol. Its IUPAC name is [6-(carboxyamino)-4-[5-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[[4-[methyl(oxan-4-yl)amino]-3-nitrophenyl]sulfonylcarbamoyl]phenoxy]-2-pyridinyl]carbamic acid.

Molecular Properties

• Compound Name: [6-(carboxyamino)-4-[5-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[[4-[methyl(oxan-4-yl)amino]-3-nitrophenyl]sulfonylcarbamoyl]phenoxy]-2-pyridinyl]carbamic acid
• PubChem CID: 87433913
• Molecular Formula: C45H51ClN8O11S
• Molecular Weight: 947.47 g/mol
• Exact Mass: 946.31
• IUPAC Name: [6-(carboxyamino)-4-[5-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[[4-[methyl(oxan-4-yl)amino]-3-nitrophenyl]sulfonylcarbamoyl]phenoxy]-2-pyridinyl]carbamic acid
• SMILES: CN(c1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(CC4=C(c5ccc(Cl)cc5)CC(C)(C)CC4)CC3)cc2Oc2cc(NC(=O)O)nc(NC(=O)O)c2)cc1[N+](=O)[O-])C1CCOCC1
• InChI: InChI=1S/C45H51ClN8O11S/c1-45(2)15-12-29(36(26-45)28-4-6-30(46)7-5-28)27-52-16-18-53(19-17-52)32-8-10-35(39(22-32)65-33-23-40(48-43(56)57)47-41(24-33)49-44(58)59)42(55)50-66(62,63)34-9-11-37(38(25-34)54(60)61)51(3)31-13-20-64-21-14-31/h4-11,22-25,31H,12-21,26-27H2,1-3H3,(H,50,55)(H,56,57)(H,58,59)(H2,47,48,49)
• InChIKey: OCHCXIQFKCSRDA-UHFFFAOYSA-N
• XLogP: 8.14
• TPSA: 246.11 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	947.47
LogP ≤ 5	8.14
H-Bond Donors ≤ 5	5
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'}

Frequently Asked Questions

What is the IUPAC name of [6-(carboxyamino)-4-[5-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[[4-[methyl(oxan-4-yl)amino]-3-nitrophenyl]sulfonylcarbamoyl]phenoxy]-2-pyridinyl]carbamic acid?

The IUPAC name of [6-(carboxyamino)-4-[5-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[[4-[methyl(oxan-4-yl)amino]-3-nitrophenyl]sulfonylcarbamoyl]phenoxy]-2-pyridinyl]carbamic acid (CID 87433913) is [6-(carboxyamino)-4-[5-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[[4-[methyl(oxan-4-yl)amino]-3-nitrophenyl]sulfonylcarbamoyl]phenoxy]-2-pyridinyl]carbamic acid.

What is the SMILES notation for [6-(carboxyamino)-4-[5-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[[4-[methyl(oxan-4-yl)amino]-3-nitrophenyl]sulfonylcarbamoyl]phenoxy]-2-pyridinyl]carbamic acid?

The canonical SMILES for [6-(carboxyamino)-4-[5-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[[4-[methyl(oxan-4-yl)amino]-3-nitrophenyl]sulfonylcarbamoyl]phenoxy]-2-pyridinyl]carbamic acid is CN(c1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(CC4=C(c5ccc(Cl)cc5)CC(C)(C)CC4)CC3)cc2Oc2cc(NC(=O)O)nc(NC(=O)O)c2)cc1[N+](=O)[O-])C1CCOCC1.

What is the InChIKey of [6-(carboxyamino)-4-[5-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[[4-[methyl(oxan-4-yl)amino]-3-nitrophenyl]sulfonylcarbamoyl]phenoxy]-2-pyridinyl]carbamic acid?

The InChIKey is OCHCXIQFKCSRDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H51ClN8O11S/c1-45(2)15-12-29(36(26-45)28-4-6-30(46)7-5-28)27-52-16-18-53(19-17-52)32-8-10-35(39(22-32)65-33-23-40(48-43(56)57)47-41(24-33)49-44(58)59)42(55)50-66(62,63)34-9-11-37(38(25-34)54(60)61)51(3)31-13-20-64-21-14-31/h4-11,22-25,31H,12-21,26-27H2,1-3H3,(H,50,55)(H,56,57)(H,58,59)(H2,47,48,49).

What are the key properties of [6-(carboxyamino)-4-[5-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[[4-[methyl(oxan-4-yl)amino]-3-nitrophenyl]sulfonylcarbamoyl]phenoxy]-2-pyridinyl]carbamic acid?

[6-(carboxyamino)-4-[5-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[[4-[methyl(oxan-4-yl)amino]-3-nitrophenyl]sulfonylcarbamoyl]phenoxy]-2-pyridinyl]carbamic acid has a molecular weight of 947.47 g/mol, XLogP of 8.14, 14 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [6-(carboxyamino)-4-[5-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[[4-[methyl(oxan-4-yl)amino]-3-nitrophenyl]sulfonylcarbamoyl]phenoxy]-2-pyridinyl]carbamic acid is sourced from PubChem (CID 87433913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).