4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)amino]-3-nitrophenyl]sulfonyl-2-[(6-fluoro-1H-indol-5-yl)oxy]benzamide

C44H47ClFN7O8S2 — CID 87316211

About 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)amino]-3-nitrophenyl]sulfonyl-2-[(6-fluoro-1H-indol-5-yl)oxy]benzamide

4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)amino]-3-nitrophenyl]sulfonyl-2-[(6-fluoro-1H-indol-5-yl)oxy]benzamide (PubChem CID 87316211) has the molecular formula C44H47ClFN7O8S2 and a molecular weight of 920.49 g/mol. Its IUPAC name is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)amino]-3-nitrophenyl]sulfonyl-2-[(6-fluoro-1H-indol-5-yl)oxy]benzamide.

Molecular Properties

• Compound Name: 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)amino]-3-nitrophenyl]sulfonyl-2-[(6-fluoro-1H-indol-5-yl)oxy]benzamide
• PubChem CID: 87316211
• Molecular Formula: C44H47ClFN7O8S2
• Molecular Weight: 920.49 g/mol
• Exact Mass: 919.26
• IUPAC Name: 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)amino]-3-nitrophenyl]sulfonyl-2-[(6-fluoro-1H-indol-5-yl)oxy]benzamide
• SMILES: CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NN5CCS(=O)(=O)CC5)c([N+](=O)[O-])c4)c(Oc4cc5cc[nH]c5cc4F)c3)CC2)=C(c2ccc(Cl)cc2)C1
• InChI: InChI=1S/C44H47ClFN7O8S2/c1-44(2)13-11-31(36(27-44)29-3-5-32(45)6-4-29)28-50-15-17-51(18-16-50)33-7-9-35(41(24-33)61-42-23-30-12-14-47-39(30)26-37(42)46)43(54)49-63(59,60)34-8-10-38(40(25-34)53(55)56)48-52-19-21-62(57,58)22-20-52/h3-10,12,14,23-26,47-48H,11,13,15-22,27-28H2,1-2H3,(H,49,54)
• InChIKey: MBIKNCUDZFPOTN-UHFFFAOYSA-N
• XLogP: 7.62
• TPSA: 187.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	920.49
LogP ≤ 5	7.62
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'}

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-[(1,1-dioxo-1,4-thiazinan-4-yl)amino]-3-nitrophenyl]sulfonyl-2-[(6-fluoro-1H-indol-5-yl)oxy]benzamide?

The IUPAC name of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)amino]-3-nitrophenyl]sulfonyl-2-[(6-fluoro-1H-indol-5-yl)oxy]benzamide (CID 87316211) is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)amino]-3-nitrophenyl]sulfonyl-2-[(6-fluoro-1H-indol-5-yl)oxy]benzamide.

What is the SMILES notation for 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)amino]-3-nitrophenyl]sulfonyl-2-[(6-fluoro-1H-indol-5-yl)oxy]benzamide?

The canonical SMILES for 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)amino]-3-nitrophenyl]sulfonyl-2-[(6-fluoro-1H-indol-5-yl)oxy]benzamide is CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NN5CCS(=O)(=O)CC5)c([N+](=O)[O-])c4)c(Oc4cc5cc[nH]c5cc4F)c3)CC2)=C(c2ccc(Cl)cc2)C1.

What is the InChIKey of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)amino]-3-nitrophenyl]sulfonyl-2-[(6-fluoro-1H-indol-5-yl)oxy]benzamide?

The InChIKey is MBIKNCUDZFPOTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H47ClFN7O8S2/c1-44(2)13-11-31(36(27-44)29-3-5-32(45)6-4-29)28-50-15-17-51(18-16-50)33-7-9-35(41(24-33)61-42-23-30-12-14-47-39(30)26-37(42)46)43(54)49-63(59,60)34-8-10-38(40(25-34)53(55)56)48-52-19-21-62(57,58)22-20-52/h3-10,12,14,23-26,47-48H,11,13,15-22,27-28H2,1-2H3,(H,49,54).

What are the key properties of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)amino]-3-nitrophenyl]sulfonyl-2-[(6-fluoro-1H-indol-5-yl)oxy]benzamide?

4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)amino]-3-nitrophenyl]sulfonyl-2-[(6-fluoro-1H-indol-5-yl)oxy]benzamide has a molecular weight of 920.49 g/mol, XLogP of 7.62, 12 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-[(1,1-dioxo-1,4-thiazinan-4-yl)amino]-3-nitrophenyl]sulfonyl-2-[(6-fluoro-1H-indol-5-yl)oxy]benzamide is sourced from PubChem (CID 87316211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).