4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2S)-1,4-dioxan-2-yl]methoxy]-3-nitrophenyl]sulfonyl-2-(1H-indol-5-yloxy)benzamide

C45H48ClN5O9S — CID 67226769

About 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2S)-1,4-dioxan-2-yl]methoxy]-3-nitrophenyl]sulfonyl-2-(1H-indol-5-yloxy)benzamide

4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2S)-1,4-dioxan-2-yl]methoxy]-3-nitrophenyl]sulfonyl-2-(1H-indol-5-yloxy)benzamide (PubChem CID 67226769) has the molecular formula C45H48ClN5O9S and a molecular weight of 870.42 g/mol. Its IUPAC name is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2S)-1,4-dioxan-2-yl]methoxy]-3-nitrophenyl]sulfonyl-2-(1H-indol-5-yloxy)benzamide.

Molecular Properties

• Compound Name: 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2S)-1,4-dioxan-2-yl]methoxy]-3-nitrophenyl]sulfonyl-2-(1H-indol-5-yloxy)benzamide
• PubChem CID: 67226769
• Molecular Formula: C45H48ClN5O9S
• Molecular Weight: 870.42 g/mol
• Exact Mass: 869.29
• IUPAC Name: 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2S)-1,4-dioxan-2-yl]methoxy]-3-nitrophenyl]sulfonyl-2-(1H-indol-5-yloxy)benzamide
• SMILES: CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(OC[C@@H]5COCCO5)c([N+](=O)[O-])c4)c(Oc4ccc5[nH]ccc5c4)c3)CC2)=C(c2ccc(Cl)cc2)C1
• InChI: InChI=1S/C45H48ClN5O9S/c1-45(2)15-13-32(39(26-45)30-3-5-33(46)6-4-30)27-49-17-19-50(20-18-49)34-7-10-38(43(24-34)60-35-8-11-40-31(23-35)14-16-47-40)44(52)48-61(55,56)37-9-12-42(41(25-37)51(53)54)59-29-36-28-57-21-22-58-36/h3-12,14,16,23-25,36,47H,13,15,17-22,26-29H2,1-2H3,(H,48,52)/t36-/m0/s1
• InChIKey: YPPIANDSXPRKGO-BHVANESWSA-N
• XLogP: 8.22
• TPSA: 165.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	870.42
LogP ≤ 5	8.22
H-Bond Donors ≤ 5	2
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-[[(2S)-1,4-dioxan-2-yl]methoxy]-3-nitrophenyl]sulfonyl-2-(1H-indol-5-yloxy)benzamide?

The IUPAC name of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2S)-1,4-dioxan-2-yl]methoxy]-3-nitrophenyl]sulfonyl-2-(1H-indol-5-yloxy)benzamide (CID 67226769) is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2S)-1,4-dioxan-2-yl]methoxy]-3-nitrophenyl]sulfonyl-2-(1H-indol-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-[[(2S)-1,4-dioxan-2-yl]methoxy]-3-nitrophenyl]sulfonyl-2-(1H-indol-5-yloxy)benzamide?

The canonical SMILES for 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2S)-1,4-dioxan-2-yl]methoxy]-3-nitrophenyl]sulfonyl-2-(1H-indol-5-yloxy)benzamide is CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(OC[C@@H]5COCCO5)c([N+](=O)[O-])c4)c(Oc4ccc5[nH]ccc5c4)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-[[(2S)-1,4-dioxan-2-yl]methoxy]-3-nitrophenyl]sulfonyl-2-(1H-indol-5-yloxy)benzamide?

The InChIKey is YPPIANDSXPRKGO-BHVANESWSA-N. The full InChI is InChI=1S/C45H48ClN5O9S/c1-45(2)15-13-32(39(26-45)30-3-5-33(46)6-4-30)27-49-17-19-50(20-18-49)34-7-10-38(43(24-34)60-35-8-11-40-31(23-35)14-16-47-40)44(52)48-61(55,56)37-9-12-42(41(25-37)51(53)54)59-29-36-28-57-21-22-58-36/h3-12,14,16,23-25,36,47H,13,15,17-22,26-29H2,1-2H3,(H,48,52)/t36-/m0/s1.

What are the key properties of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2S)-1,4-dioxan-2-yl]methoxy]-3-nitrophenyl]sulfonyl-2-(1H-indol-5-yloxy)benzamide?

4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2S)-1,4-dioxan-2-yl]methoxy]-3-nitrophenyl]sulfonyl-2-(1H-indol-5-yloxy)benzamide has a molecular weight of 870.42 g/mol, XLogP of 8.22, 13 rotatable bonds, 2 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-[[(2S)-1,4-dioxan-2-yl]methoxy]-3-nitrophenyl]sulfonyl-2-(1H-indol-5-yloxy)benzamide is sourced from PubChem (CID 67226769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).