4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(1,1-dioxothian-4-yl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-indol-4-yloxy)benzamide

C46H51ClN6O8S2 — CID 87315748

About 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(1,1-dioxothian-4-yl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-indol-4-yloxy)benzamide

4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(1,1-dioxothian-4-yl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-indol-4-yloxy)benzamide (PubChem CID 87315748) has the molecular formula C46H51ClN6O8S2 and a molecular weight of 915.53 g/mol. Its IUPAC name is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(1,1-dioxothian-4-yl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-indol-4-yloxy)benzamide.

Molecular Properties

• Compound Name: 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(1,1-dioxothian-4-yl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-indol-4-yloxy)benzamide
• PubChem CID: 87315748
• Molecular Formula: C46H51ClN6O8S2
• Molecular Weight: 915.53 g/mol
• Exact Mass: 914.29
• IUPAC Name: 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(1,1-dioxothian-4-yl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-indol-4-yloxy)benzamide
• SMILES: CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCS(=O)(=O)CC5)c([N+](=O)[O-])c4)c(Oc4cccc5[nH]ccc45)c3)CC2)=C(c2ccc(Cl)cc2)C1
• InChI: InChI=1S/C46H51ClN6O8S2/c1-46(2)18-14-33(39(28-46)32-6-8-34(47)9-7-32)30-51-20-22-52(23-21-51)35-10-12-38(44(26-35)61-43-5-3-4-40-37(43)15-19-48-40)45(54)50-63(59,60)36-11-13-41(42(27-36)53(55)56)49-29-31-16-24-62(57,58)25-17-31/h3-13,15,19,26-27,31,48-49H,14,16-18,20-25,28-30H2,1-2H3,(H,50,54)
• InChIKey: PNXTUXNERMJSNJ-UHFFFAOYSA-N
• XLogP: 8.66
• TPSA: 184.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	915.53
LogP ≤ 5	8.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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-dioxothian-4-yl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-indol-4-yloxy)benzamide?

The IUPAC name of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(1,1-dioxothian-4-yl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-indol-4-yloxy)benzamide (CID 87315748) is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(1,1-dioxothian-4-yl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-indol-4-yloxy)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-dioxothian-4-yl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-indol-4-yloxy)benzamide?

The canonical SMILES for 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(1,1-dioxothian-4-yl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-indol-4-yloxy)benzamide is CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCS(=O)(=O)CC5)c([N+](=O)[O-])c4)c(Oc4cccc5[nH]ccc45)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-dioxothian-4-yl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-indol-4-yloxy)benzamide?

The InChIKey is PNXTUXNERMJSNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H51ClN6O8S2/c1-46(2)18-14-33(39(28-46)32-6-8-34(47)9-7-32)30-51-20-22-52(23-21-51)35-10-12-38(44(26-35)61-43-5-3-4-40-37(43)15-19-48-40)45(54)50-63(59,60)36-11-13-41(42(27-36)53(55)56)49-29-31-16-24-62(57,58)25-17-31/h3-13,15,19,26-27,31,48-49H,14,16-18,20-25,28-30H2,1-2H3,(H,50,54).

What are the key properties of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(1,1-dioxothian-4-yl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-indol-4-yloxy)benzamide?

4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(1,1-dioxothian-4-yl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-indol-4-yloxy)benzamide has a molecular weight of 915.53 g/mol, XLogP of 8.66, 13 rotatable bonds, 3 hydrogen bond donors, and 11 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-dioxothian-4-yl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-indol-4-yloxy)benzamide is sourced from PubChem (CID 87315748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).