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

C48H56ClN7O7S — CID 53262005

About 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[1-(3-hydroxypropyl)piperidin-4-yl]amino]-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-(3-hydroxypropyl)piperidin-4-yl]amino]-3-nitrophenyl]sulfonyl-2-(1H-indol-4-yloxy)benzamide (PubChem CID 53262005) has the molecular formula C48H56ClN7O7S and a molecular weight of 910.54 g/mol. Its IUPAC name is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[1-(3-hydroxypropyl)piperidin-4-yl]amino]-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-(3-hydroxypropyl)piperidin-4-yl]amino]-3-nitrophenyl]sulfonyl-2-(1H-indol-4-yloxy)benzamide
• PubChem CID: 53262005
• Molecular Formula: C48H56ClN7O7S
• Molecular Weight: 910.54 g/mol
• Exact Mass: 909.37
• IUPAC Name: 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[1-(3-hydroxypropyl)piperidin-4-yl]amino]-3-nitrophenyl]sulfonyl-2-(1H-indol-4-yloxy)benzamide
• SMILES: CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NC5CCN(CCCO)CC5)c([N+](=O)[O-])c4)c(Oc4cccc5[nH]ccc45)c3)CC2)=C(c2ccc(Cl)cc2)C1
• InChI: InChI=1S/C48H56ClN7O7S/c1-48(2)19-15-34(41(31-48)33-7-9-35(49)10-8-33)32-54-24-26-55(27-25-54)37-11-13-40(46(29-37)63-45-6-3-5-42-39(45)16-20-50-42)47(58)52-64(61,62)38-12-14-43(44(30-38)56(59)60)51-36-17-22-53(23-18-36)21-4-28-57/h3,5-14,16,20,29-30,36,50-51,57H,4,15,17-19,21-28,31-32H2,1-2H3,(H,52,58)
• InChIKey: QZAUECLCESWROF-UHFFFAOYSA-N
• XLogP: 8.69
• TPSA: 173.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	910.54
LogP ≤ 5	8.69
H-Bond Donors ≤ 5	4
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-(3-hydroxypropyl)piperidin-4-yl]amino]-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-(3-hydroxypropyl)piperidin-4-yl]amino]-3-nitrophenyl]sulfonyl-2-(1H-indol-4-yloxy)benzamide (CID 53262005) is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[1-(3-hydroxypropyl)piperidin-4-yl]amino]-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-(3-hydroxypropyl)piperidin-4-yl]amino]-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-(3-hydroxypropyl)piperidin-4-yl]amino]-3-nitrophenyl]sulfonyl-2-(1H-indol-4-yloxy)benzamide is CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NC5CCN(CCCO)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-(3-hydroxypropyl)piperidin-4-yl]amino]-3-nitrophenyl]sulfonyl-2-(1H-indol-4-yloxy)benzamide?

The InChIKey is QZAUECLCESWROF-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H56ClN7O7S/c1-48(2)19-15-34(41(31-48)33-7-9-35(49)10-8-33)32-54-24-26-55(27-25-54)37-11-13-40(46(29-37)63-45-6-3-5-42-39(45)16-20-50-42)47(58)52-64(61,62)38-12-14-43(44(30-38)56(59)60)51-36-17-22-53(23-18-36)21-4-28-57/h3,5-14,16,20,29-30,36,50-51,57H,4,15,17-19,21-28,31-32H2,1-2H3,(H,52,58).

What are the key properties of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[1-(3-hydroxypropyl)piperidin-4-yl]amino]-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-(3-hydroxypropyl)piperidin-4-yl]amino]-3-nitrophenyl]sulfonyl-2-(1H-indol-4-yloxy)benzamide has a molecular weight of 910.54 g/mol, XLogP of 8.69, 15 rotatable bonds, 4 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-(3-hydroxypropyl)piperidin-4-yl]amino]-3-nitrophenyl]sulfonyl-2-(1H-indol-4-yloxy)benzamide is sourced from PubChem (CID 53262005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).