4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2S)-1-(4-methyl-4-oxo-1,4λ5-azaphosphinan-1-yl)propan-2-yl]amino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

C47H56ClN8O7PS — CID 146248921

About 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2S)-1-(4-methyl-4-oxo-1,4λ5-azaphosphinan-1-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-(4-methyl-4-oxo-1,4λ5-azaphosphinan-1-yl)propan-2-yl]amino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (PubChem CID 146248921) has the molecular formula C47H56ClN8O7PS and a molecular weight of 943.51 g/mol. Its IUPAC name is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2S)-1-(4-methyl-4-oxo-1,4λ5-azaphosphinan-1-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-(4-methyl-4-oxo-1,4λ5-azaphosphinan-1-yl)propan-2-yl]amino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• PubChem CID: 146248921
• Molecular Formula: C47H56ClN8O7PS
• Molecular Weight: 943.51 g/mol
• Exact Mass: 942.34
• IUPAC Name: 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2S)-1-(4-methyl-4-oxo-1,4λ5-azaphosphinan-1-yl)propan-2-yl]amino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• SMILES: C[C@@H](CN1CCP(C)(=O)CC1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(CC4=C(c5ccc(Cl)cc5)CC(C)(C)CC4)CC3)cc2Oc2cnc3[nH]ccc3c2)cc1[N+](=O)[O-]
• InChI: InChI=1S/C47H56ClN8O7PS/c1-32(30-54-21-23-64(4,60)24-22-54)51-42-12-10-39(27-43(42)56(58)59)65(61,62)52-46(57)40-11-9-37(26-44(40)63-38-25-34-14-16-49-45(34)50-29-38)55-19-17-53(18-20-55)31-35-13-15-47(2,3)28-41(35)33-5-7-36(48)8-6-33/h5-12,14,16,25-27,29,32,51H,13,15,17-24,28,30-31H2,1-4H3,(H,49,50)(H,52,57)/t32-/m0/s1
• InChIKey: WASUQBIEEZOHLE-YTTGMZPUSA-N
• XLogP: 8.93
• TPSA: 183.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	943.51
LogP ≤ 5	8.93
H-Bond Donors ≤ 5	3
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'}, {'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-[4-[[(2S)-1-(4-methyl-4-oxo-1,4λ5-azaphosphinan-1-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-(4-methyl-4-oxo-1,4λ5-azaphosphinan-1-yl)propan-2-yl]amino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (CID 146248921) is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2S)-1-(4-methyl-4-oxo-1,4λ5-azaphosphinan-1-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-(4-methyl-4-oxo-1,4λ5-azaphosphinan-1-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-(4-methyl-4-oxo-1,4λ5-azaphosphinan-1-yl)propan-2-yl]amino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is C[C@@H](CN1CCP(C)(=O)CC1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(CC4=C(c5ccc(Cl)cc5)CC(C)(C)CC4)CC3)cc2Oc2cnc3[nH]ccc3c2)cc1[N+](=O)[O-].

What is the InChIKey of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2S)-1-(4-methyl-4-oxo-1,4λ5-azaphosphinan-1-yl)propan-2-yl]amino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The InChIKey is WASUQBIEEZOHLE-YTTGMZPUSA-N. The full InChI is InChI=1S/C47H56ClN8O7PS/c1-32(30-54-21-23-64(4,60)24-22-54)51-42-12-10-39(27-43(42)56(58)59)65(61,62)52-46(57)40-11-9-37(26-44(40)63-38-25-34-14-16-49-45(34)50-29-38)55-19-17-53(18-20-55)31-35-13-15-47(2,3)28-41(35)33-5-7-36(48)8-6-33/h5-12,14,16,25-27,29,32,51H,13,15,17-24,28,30-31H2,1-4H3,(H,49,50)(H,52,57)/t32-/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-(4-methyl-4-oxo-1,4λ5-azaphosphinan-1-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-(4-methyl-4-oxo-1,4λ5-azaphosphinan-1-yl)propan-2-yl]amino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide has a molecular weight of 943.51 g/mol, XLogP of 8.93, 14 rotatable bonds, 3 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-[[(2S)-1-(4-methyl-4-oxo-1,4λ5-azaphosphinan-1-yl)propan-2-yl]amino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is sourced from PubChem (CID 146248921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).