4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(2R)-2-methyl-3-[1-(2-methylpropanoylimino)-1-oxo-1,4-thiazinan-4-yl]propyl]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

C51H61ClN8O8S2 — CID 161031259

About 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(2R)-2-methyl-3-[1-(2-methylpropanoylimino)-1-oxo-1,4-thiazinan-4-yl]propyl]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(2R)-2-methyl-3-[1-(2-methylpropanoylimino)-1-oxo-1,4-thiazinan-4-yl]propyl]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (PubChem CID 161031259) has the molecular formula C51H61ClN8O8S2 and a molecular weight of 1013.68 g/mol. Its IUPAC name is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(2R)-2-methyl-3-[1-(2-methylpropanoylimino)-1-oxo-1,4-thiazinan-4-yl]propyl]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

Molecular Properties

• Compound Name: 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(2R)-2-methyl-3-[1-(2-methylpropanoylimino)-1-oxo-1,4-thiazinan-4-yl]propyl]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• PubChem CID: 161031259
• Molecular Formula: C51H61ClN8O8S2
• Molecular Weight: 1013.68 g/mol
• Exact Mass: 1012.37
• IUPAC Name: 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(2R)-2-methyl-3-[1-(2-methylpropanoylimino)-1-oxo-1,4-thiazinan-4-yl]propyl]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• SMILES: CC(C)C(=O)N=S1(=O)CCN(C[C@H](C)Cc2ccc(S(=O)(=O)NC(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CC(C)(C)CC5)CC4)cc3Oc3cnc4[nH]ccc4c3)cc2[N+](=O)[O-])CC1
• InChI: InChI=1S/C51H61ClN8O8S2/c1-34(2)49(61)55-69(65)24-22-58(23-25-69)32-35(3)26-37-8-12-43(29-46(37)60(63)64)70(66,67)56-50(62)44-13-11-41(28-47(44)68-42-27-38-15-17-53-48(38)54-31-42)59-20-18-57(19-21-59)33-39-14-16-51(4,5)30-45(39)36-6-9-40(52)10-7-36/h6-13,15,17,27-29,31,34-35H,14,16,18-26,30,32-33H2,1-5H3,(H,53,54)(H,56,62)/t35-/m1/s1
• InChIKey: TZQMGJLEZLXXPE-PGUFJCEWSA-N
• XLogP: 8.97
• TPSA: 200.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1013.68
LogP ≤ 5	8.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(2R)-2-methyl-3-[1-(2-methylpropanoylimino)-1-oxo-1,4-thiazinan-4-yl]propyl]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The IUPAC name of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(2R)-2-methyl-3-[1-(2-methylpropanoylimino)-1-oxo-1,4-thiazinan-4-yl]propyl]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (CID 161031259) is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(2R)-2-methyl-3-[1-(2-methylpropanoylimino)-1-oxo-1,4-thiazinan-4-yl]propyl]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

What is the SMILES notation for 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(2R)-2-methyl-3-[1-(2-methylpropanoylimino)-1-oxo-1,4-thiazinan-4-yl]propyl]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The canonical SMILES for 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(2R)-2-methyl-3-[1-(2-methylpropanoylimino)-1-oxo-1,4-thiazinan-4-yl]propyl]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is CC(C)C(=O)N=S1(=O)CCN(C[C@H](C)Cc2ccc(S(=O)(=O)NC(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CC(C)(C)CC5)CC4)cc3Oc3cnc4[nH]ccc4c3)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-[4-[(2R)-2-methyl-3-[1-(2-methylpropanoylimino)-1-oxo-1,4-thiazinan-4-yl]propyl]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The InChIKey is TZQMGJLEZLXXPE-PGUFJCEWSA-N. The full InChI is InChI=1S/C51H61ClN8O8S2/c1-34(2)49(61)55-69(65)24-22-58(23-25-69)32-35(3)26-37-8-12-43(29-46(37)60(63)64)70(66,67)56-50(62)44-13-11-41(28-47(44)68-42-27-38-15-17-53-48(38)54-31-42)59-20-18-57(19-21-59)33-39-14-16-51(4,5)30-45(39)36-6-9-40(52)10-7-36/h6-13,15,17,27-29,31,34-35H,14,16,18-26,30,32-33H2,1-5H3,(H,53,54)(H,56,62)/t35-/m1/s1.

What are the key properties of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(2R)-2-methyl-3-[1-(2-methylpropanoylimino)-1-oxo-1,4-thiazinan-4-yl]propyl]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(2R)-2-methyl-3-[1-(2-methylpropanoylimino)-1-oxo-1,4-thiazinan-4-yl]propyl]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide has a molecular weight of 1013.68 g/mol, XLogP of 8.97, 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]-N-[4-[(2R)-2-methyl-3-[1-(2-methylpropanoylimino)-1-oxo-1,4-thiazinan-4-yl]propyl]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is sourced from PubChem (CID 161031259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).