4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[2-(hydroxymethyl)-3-(4-methyl-4-methylidene-1,4λ5-azaphosphinan-1-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-[2-(methoxymethyl)-3-(4-methyl-4-methylidene-1,4λ5-azaphosphinan-1-yl)propyl]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

C99H120Cl2N14O14P2S2 — CID 158500115

About 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[2-(hydroxymethyl)-3-(4-methyl-4-methylidene-1,4λ5-azaphosphinan-1-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-[2-(methoxymethyl)-3-(4-methyl-4-methylidene-1,4λ5-azaphosphinan-1-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-[2-(hydroxymethyl)-3-(4-methyl-4-methylidene-1,4λ5-azaphosphinan-1-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-[2-(methoxymethyl)-3-(4-methyl-4-methylidene-1,4λ5-azaphosphinan-1-yl)propyl]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (PubChem CID 158500115) has the molecular formula C99H120Cl2N14O14P2S2 and a molecular weight of 1927.12 g/mol. Its IUPAC name is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[2-(hydroxymethyl)-3-(4-methyl-4-methylidene-1,4λ5-azaphosphinan-1-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-[2-(methoxymethyl)-3-(4-methyl-4-methylidene-1,4λ5-azaphosphinan-1-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-[2-(hydroxymethyl)-3-(4-methyl-4-methylidene-1,4λ5-azaphosphinan-1-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-[2-(methoxymethyl)-3-(4-methyl-4-methylidene-1,4λ5-azaphosphinan-1-yl)propyl]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• PubChem CID: 158500115
• Molecular Formula: C99H120Cl2N14O14P2S2
• Molecular Weight: 1927.12 g/mol
• Exact Mass: 1924.74
• IUPAC Name: 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[2-(hydroxymethyl)-3-(4-methyl-4-methylidene-1,4λ5-azaphosphinan-1-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-[2-(methoxymethyl)-3-(4-methyl-4-methylidene-1,4λ5-azaphosphinan-1-yl)propyl]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• SMILES: C=P1(C)CCN(CC(CO)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.C=P1(C)CCN(CC(COC)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/C50H61ClN7O7PS.C49H59ClN7O7PS/c1-50(2)16-14-39(45(30-50)36-6-9-40(51)10-7-36)33-55-18-20-57(21-19-55)41-11-13-44(47(28-41)65-42-27-38-15-17-52-48(38)53-31-42)49(59)54-67(62,63)43-12-8-37(46(29-43)58(60)61)26-35(34-64-3)32-56-22-24-66(4,5)25-23-56;1-49(2)15-13-38(44(29-49)35-5-8-39(50)9-6-35)32-54-17-19-56(20-18-54)40-10-12-43(46(27-40)64-41-26-37-14-16-51-47(37)52-30-41)48(59)53-66(62,63)42-11-7-36(45(28-42)57(60)61)25-34(33-58)31-55-21-23-65(3,4)24-22-55/h6-13,15,17,27-29,31,35H,4,14,16,18-26,30,32-34H2,1-3,5H3,(H,52,53)(H,54,59);5-12,14,16,26-28,30,34,58H,3,13,15,17-25,29,31-33H2,1-2,4H3,(H,51,52)(H,53,59)
• InChIKey: HJUAKBLTNHZPHT-UHFFFAOYSA-N
• XLogP: 17.39
• TPSA: 337.48 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 22
• Rotatable Bonds: 31
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1927.12
LogP ≤ 5	17.39
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	22

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-(hydroxymethyl)-3-(4-methyl-4-methylidene-1,4λ5-azaphosphinan-1-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-[2-(methoxymethyl)-3-(4-methyl-4-methylidene-1,4λ5-azaphosphinan-1-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-[2-(hydroxymethyl)-3-(4-methyl-4-methylidene-1,4λ5-azaphosphinan-1-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-[2-(methoxymethyl)-3-(4-methyl-4-methylidene-1,4λ5-azaphosphinan-1-yl)propyl]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (CID 158500115) is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[2-(hydroxymethyl)-3-(4-methyl-4-methylidene-1,4λ5-azaphosphinan-1-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-[2-(methoxymethyl)-3-(4-methyl-4-methylidene-1,4λ5-azaphosphinan-1-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-[2-(hydroxymethyl)-3-(4-methyl-4-methylidene-1,4λ5-azaphosphinan-1-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-[2-(methoxymethyl)-3-(4-methyl-4-methylidene-1,4λ5-azaphosphinan-1-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-[2-(hydroxymethyl)-3-(4-methyl-4-methylidene-1,4λ5-azaphosphinan-1-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-[2-(methoxymethyl)-3-(4-methyl-4-methylidene-1,4λ5-azaphosphinan-1-yl)propyl]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is C=P1(C)CCN(CC(CO)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.C=P1(C)CCN(CC(COC)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-[2-(hydroxymethyl)-3-(4-methyl-4-methylidene-1,4λ5-azaphosphinan-1-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-[2-(methoxymethyl)-3-(4-methyl-4-methylidene-1,4λ5-azaphosphinan-1-yl)propyl]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The InChIKey is HJUAKBLTNHZPHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H61ClN7O7PS.C49H59ClN7O7PS/c1-50(2)16-14-39(45(30-50)36-6-9-40(51)10-7-36)33-55-18-20-57(21-19-55)41-11-13-44(47(28-41)65-42-27-38-15-17-52-48(38)53-31-42)49(59)54-67(62,63)43-12-8-37(46(29-43)58(60)61)26-35(34-64-3)32-56-22-24-66(4,5)25-23-56;1-49(2)15-13-38(44(29-49)35-5-8-39(50)9-6-35)32-54-17-19-56(20-18-54)40-10-12-43(46(27-40)64-41-26-37-14-16-51-47(37)52-30-41)48(59)53-66(62,63)42-11-7-36(45(28-42)57(60)61)25-34(33-58)31-55-21-23-65(3,4)24-22-55/h6-13,15,17,27-29,31,35H,4,14,16,18-26,30,32-34H2,1-3,5H3,(H,52,53)(H,54,59);5-12,14,16,26-28,30,34,58H,3,13,15,17-25,29,31-33H2,1-2,4H3,(H,51,52)(H,53,59).

What are the key properties of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[2-(hydroxymethyl)-3-(4-methyl-4-methylidene-1,4λ5-azaphosphinan-1-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-[2-(methoxymethyl)-3-(4-methyl-4-methylidene-1,4λ5-azaphosphinan-1-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-[2-(hydroxymethyl)-3-(4-methyl-4-methylidene-1,4λ5-azaphosphinan-1-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-[2-(methoxymethyl)-3-(4-methyl-4-methylidene-1,4λ5-azaphosphinan-1-yl)propyl]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide has a molecular weight of 1927.12 g/mol, XLogP of 17.39, 31 rotatable bonds, 5 hydrogen bond donors, and 22 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-(hydroxymethyl)-3-(4-methyl-4-methylidene-1,4λ5-azaphosphinan-1-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-[2-(methoxymethyl)-3-(4-methyl-4-methylidene-1,4λ5-azaphosphinan-1-yl)propyl]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is sourced from PubChem (CID 158500115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).