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

C50H60ClN9O8S2 — CID 146248840

About 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2S)-1-[1-(2-methylpropanoylimino)-1-oxo-1,4-thiazinan-4-yl]propan-2-yl]amino]-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-[[(2S)-1-[1-(2-methylpropanoylimino)-1-oxo-1,4-thiazinan-4-yl]propan-2-yl]amino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (PubChem CID 146248840) has the molecular formula C50H60ClN9O8S2 and a molecular weight of 1014.67 g/mol. Its IUPAC name is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2S)-1-[1-(2-methylpropanoylimino)-1-oxo-1,4-thiazinan-4-yl]propan-2-yl]amino]-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-[[(2S)-1-[1-(2-methylpropanoylimino)-1-oxo-1,4-thiazinan-4-yl]propan-2-yl]amino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• PubChem CID: 146248840
• Molecular Formula: C50H60ClN9O8S2
• Molecular Weight: 1014.67 g/mol
• Exact Mass: 1013.37
• IUPAC Name: 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2S)-1-[1-(2-methylpropanoylimino)-1-oxo-1,4-thiazinan-4-yl]propan-2-yl]amino]-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)Nc2ccc(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/C50H60ClN9O8S2/c1-33(2)48(61)55-69(65)24-22-58(23-25-69)31-34(3)54-44-13-11-41(28-45(44)60(63)64)70(66,67)56-49(62)42-12-10-39(27-46(42)68-40-26-36-15-17-52-47(36)53-30-40)59-20-18-57(19-21-59)32-37-14-16-50(4,5)29-43(37)35-6-8-38(51)9-7-35/h6-13,15,17,26-28,30,33-34,54H,14,16,18-25,29,31-32H2,1-5H3,(H,52,53)(H,56,62)/t34-/m0/s1
• InChIKey: KAYMVASPVDURTL-UMSFTDKQSA-N
• XLogP: 8.59
• TPSA: 212.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1014.67
LogP ≤ 5	8.59
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'}

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-[[(2S)-1-[1-(2-methylpropanoylimino)-1-oxo-1,4-thiazinan-4-yl]propan-2-yl]amino]-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-[[(2S)-1-[1-(2-methylpropanoylimino)-1-oxo-1,4-thiazinan-4-yl]propan-2-yl]amino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (CID 146248840) is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2S)-1-[1-(2-methylpropanoylimino)-1-oxo-1,4-thiazinan-4-yl]propan-2-yl]amino]-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-[[(2S)-1-[1-(2-methylpropanoylimino)-1-oxo-1,4-thiazinan-4-yl]propan-2-yl]amino]-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-[[(2S)-1-[1-(2-methylpropanoylimino)-1-oxo-1,4-thiazinan-4-yl]propan-2-yl]amino]-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)Nc2ccc(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-[[(2S)-1-[1-(2-methylpropanoylimino)-1-oxo-1,4-thiazinan-4-yl]propan-2-yl]amino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The InChIKey is KAYMVASPVDURTL-UMSFTDKQSA-N. The full InChI is InChI=1S/C50H60ClN9O8S2/c1-33(2)48(61)55-69(65)24-22-58(23-25-69)31-34(3)54-44-13-11-41(28-45(44)60(63)64)70(66,67)56-49(62)42-12-10-39(27-46(42)68-40-26-36-15-17-52-47(36)53-30-40)59-20-18-57(19-21-59)32-37-14-16-50(4,5)29-43(37)35-6-8-38(51)9-7-35/h6-13,15,17,26-28,30,33-34,54H,14,16,18-25,29,31-32H2,1-5H3,(H,52,53)(H,56,62)/t34-/m0/s1.

What are the key properties of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2S)-1-[1-(2-methylpropanoylimino)-1-oxo-1,4-thiazinan-4-yl]propan-2-yl]amino]-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-[[(2S)-1-[1-(2-methylpropanoylimino)-1-oxo-1,4-thiazinan-4-yl]propan-2-yl]amino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide has a molecular weight of 1014.67 g/mol, XLogP of 8.59, 15 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-[4-[[(2S)-1-[1-(2-methylpropanoylimino)-1-oxo-1,4-thiazinan-4-yl]propan-2-yl]amino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is sourced from PubChem (CID 146248840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).