4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[2-(4-hydroxy-4-methyl-1,4-azaphosphinan-4-ium-1-yl)-3-methoxypropyl]amino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-ylsulfanyl)benzamide

C48H59ClN8O7PS2+ — CID 146234592

About 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[2-(4-hydroxy-4-methyl-1,4-azaphosphinan-4-ium-1-yl)-3-methoxypropyl]amino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-ylsulfanyl)benzamide

4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[2-(4-hydroxy-4-methyl-1,4-azaphosphinan-4-ium-1-yl)-3-methoxypropyl]amino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-ylsulfanyl)benzamide (PubChem CID 146234592) has the molecular formula C48H59ClN8O7PS2+ and a molecular weight of 990.61 g/mol. Its IUPAC name is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[2-(4-hydroxy-4-methyl-1,4-azaphosphinan-4-ium-1-yl)-3-methoxypropyl]amino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-ylsulfanyl)benzamide.

Molecular Properties

• Compound Name: 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[2-(4-hydroxy-4-methyl-1,4-azaphosphinan-4-ium-1-yl)-3-methoxypropyl]amino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-ylsulfanyl)benzamide
• PubChem CID: 146234592
• Molecular Formula: C48H59ClN8O7PS2+
• Molecular Weight: 990.61 g/mol
• Exact Mass: 989.34
• IUPAC Name: 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[2-(4-hydroxy-4-methyl-1,4-azaphosphinan-4-ium-1-yl)-3-methoxypropyl]amino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-ylsulfanyl)benzamide
• SMILES: COCC(CNc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(CC4=C(c5ccc(Cl)cc5)CC(C)(C)CC4)CC3)cc2Sc2cnc3[nH]ccc3c2)cc1[N+](=O)[O-])N1CC[P+](C)(O)CC1
• InChI: InChI=1S/C48H58ClN8O7PS2/c1-48(2)15-13-35(42(28-48)33-5-7-36(49)8-6-33)31-54-17-19-55(20-18-54)37-9-11-41(45(26-37)66-39-25-34-14-16-50-46(34)52-30-39)47(58)53-67(62,63)40-10-12-43(44(27-40)57(59)60)51-29-38(32-64-3)56-21-23-65(4,61)24-22-56/h5-12,14,16,25-27,30,38,51,61H,13,15,17-24,28-29,31-32H2,1-4H3,(H-,50,52,53,58)/p+1
• InChIKey: RXPXXUZYJSBPAN-UHFFFAOYSA-O
• XLogP: 8.48
• TPSA: 186.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	990.61
LogP ≤ 5	8.48
H-Bond Donors ≤ 5	4
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-[4-[[2-(4-hydroxy-4-methyl-1,4-azaphosphinan-4-ium-1-yl)-3-methoxypropyl]amino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-ylsulfanyl)benzamide?

The IUPAC name of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[2-(4-hydroxy-4-methyl-1,4-azaphosphinan-4-ium-1-yl)-3-methoxypropyl]amino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-ylsulfanyl)benzamide (CID 146234592) is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[2-(4-hydroxy-4-methyl-1,4-azaphosphinan-4-ium-1-yl)-3-methoxypropyl]amino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-ylsulfanyl)benzamide.

What is the SMILES notation for 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[2-(4-hydroxy-4-methyl-1,4-azaphosphinan-4-ium-1-yl)-3-methoxypropyl]amino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-ylsulfanyl)benzamide?

The canonical SMILES for 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[2-(4-hydroxy-4-methyl-1,4-azaphosphinan-4-ium-1-yl)-3-methoxypropyl]amino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-ylsulfanyl)benzamide is COCC(CNc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(CC4=C(c5ccc(Cl)cc5)CC(C)(C)CC4)CC3)cc2Sc2cnc3[nH]ccc3c2)cc1[N+](=O)[O-])N1CC[P+](C)(O)CC1.

What is the InChIKey of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[2-(4-hydroxy-4-methyl-1,4-azaphosphinan-4-ium-1-yl)-3-methoxypropyl]amino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-ylsulfanyl)benzamide?

The InChIKey is RXPXXUZYJSBPAN-UHFFFAOYSA-O. The full InChI is InChI=1S/C48H58ClN8O7PS2/c1-48(2)15-13-35(42(28-48)33-5-7-36(49)8-6-33)31-54-17-19-55(20-18-54)37-9-11-41(45(26-37)66-39-25-34-14-16-50-46(34)52-30-39)47(58)53-67(62,63)40-10-12-43(44(27-40)57(59)60)51-29-38(32-64-3)56-21-23-65(4,61)24-22-56/h5-12,14,16,25-27,30,38,51,61H,13,15,17-24,28-29,31-32H2,1-4H3,(H-,50,52,53,58)/p+1.

What are the key properties of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[2-(4-hydroxy-4-methyl-1,4-azaphosphinan-4-ium-1-yl)-3-methoxypropyl]amino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-ylsulfanyl)benzamide?

4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[2-(4-hydroxy-4-methyl-1,4-azaphosphinan-4-ium-1-yl)-3-methoxypropyl]amino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-ylsulfanyl)benzamide has a molecular weight of 990.61 g/mol, XLogP of 8.48, 16 rotatable bonds, 4 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-[[2-(4-hydroxy-4-methyl-1,4-azaphosphinan-4-ium-1-yl)-3-methoxypropyl]amino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-ylsulfanyl)benzamide is sourced from PubChem (CID 146234592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).