4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-5-nitro-3,4-dihydro-2H-thiochromen-7-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

C48H55ClN8O6S2 — CID 158888402

About 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-5-nitro-3,4-dihydro-2H-thiochromen-7-yl]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-[[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-5-nitro-3,4-dihydro-2H-thiochromen-7-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (PubChem CID 158888402) has the molecular formula C48H55ClN8O6S2 and a molecular weight of 939.60 g/mol. Its IUPAC name is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-5-nitro-3,4-dihydro-2H-thiochromen-7-yl]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-[[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-5-nitro-3,4-dihydro-2H-thiochromen-7-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• PubChem CID: 158888402
• Molecular Formula: C48H55ClN8O6S2
• Molecular Weight: 939.60 g/mol
• Exact Mass: 938.34
• IUPAC Name: 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-5-nitro-3,4-dihydro-2H-thiochromen-7-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• SMILES: CN1CCN(C[C@H]2CSc3cc(S(=O)(=O)NC(=O)c4ccc(N5CCN(CC6=C(c7ccc(Cl)cc7)CC(C)(C)CC6)CC5)cc4Oc4cnc5[nH]ccc5c4)cc([N+](=O)[O-])c3C2)CC1
• InChI: InChI=1S/C48H55ClN8O6S2/c1-48(2)12-10-35(42(27-48)33-4-6-36(49)7-5-33)30-55-18-20-56(21-19-55)37-8-9-40(44(24-37)63-38-23-34-11-13-50-46(34)51-28-38)47(58)52-65(61,62)39-25-43(57(59)60)41-22-32(31-64-45(41)26-39)29-54-16-14-53(3)15-17-54/h4-9,11,13,23-26,28,32H,10,12,14-22,27,29-31H2,1-3H3,(H,50,51)(H,52,58)/t32-/m0/s1
• InChIKey: WJFPHQTXRRVKAQ-YTTGMZPUSA-N
• XLogP: 8.33
• TPSA: 157.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	939.60
LogP ≤ 5	8.33
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-[[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-5-nitro-3,4-dihydro-2H-thiochromen-7-yl]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-[[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-5-nitro-3,4-dihydro-2H-thiochromen-7-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (CID 158888402) is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-5-nitro-3,4-dihydro-2H-thiochromen-7-yl]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-[[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-5-nitro-3,4-dihydro-2H-thiochromen-7-yl]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-[[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-5-nitro-3,4-dihydro-2H-thiochromen-7-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is CN1CCN(C[C@H]2CSc3cc(S(=O)(=O)NC(=O)c4ccc(N5CCN(CC6=C(c7ccc(Cl)cc7)CC(C)(C)CC6)CC5)cc4Oc4cnc5[nH]ccc5c4)cc([N+](=O)[O-])c3C2)CC1.

What is the InChIKey of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-5-nitro-3,4-dihydro-2H-thiochromen-7-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The InChIKey is WJFPHQTXRRVKAQ-YTTGMZPUSA-N. The full InChI is InChI=1S/C48H55ClN8O6S2/c1-48(2)12-10-35(42(27-48)33-4-6-36(49)7-5-33)30-55-18-20-56(21-19-55)37-8-9-40(44(24-37)63-38-23-34-11-13-50-46(34)51-28-38)47(58)52-65(61,62)39-25-43(57(59)60)41-22-32(31-64-45(41)26-39)29-54-16-14-53(3)15-17-54/h4-9,11,13,23-26,28,32H,10,12,14-22,27,29-31H2,1-3H3,(H,50,51)(H,52,58)/t32-/m0/s1.

What are the key properties of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-5-nitro-3,4-dihydro-2H-thiochromen-7-yl]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-[[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-5-nitro-3,4-dihydro-2H-thiochromen-7-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide has a molecular weight of 939.60 g/mol, XLogP of 8.33, 12 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-[[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-5-nitro-3,4-dihydro-2H-thiochromen-7-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is sourced from PubChem (CID 158888402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).