4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)-N-[4-[[(3S)-1-methylpyrrolidin-3-yl]amino]-3-nitrophenyl]sulfonylbenzamide

C45H50ClN7O6S — CID 53262475

About 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)-N-[4-[[(3S)-1-methylpyrrolidin-3-yl]amino]-3-nitrophenyl]sulfonylbenzamide

4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)-N-[4-[[(3S)-1-methylpyrrolidin-3-yl]amino]-3-nitrophenyl]sulfonylbenzamide (PubChem CID 53262475) has the molecular formula C45H50ClN7O6S and a molecular weight of 852.46 g/mol. Its IUPAC name is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)-N-[4-[[(3S)-1-methylpyrrolidin-3-yl]amino]-3-nitrophenyl]sulfonylbenzamide.

Molecular Properties

• Compound Name: 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)-N-[4-[[(3S)-1-methylpyrrolidin-3-yl]amino]-3-nitrophenyl]sulfonylbenzamide
• PubChem CID: 53262475
• Molecular Formula: C45H50ClN7O6S
• Molecular Weight: 852.46 g/mol
• Exact Mass: 851.32
• IUPAC Name: 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)-N-[4-[[(3S)-1-methylpyrrolidin-3-yl]amino]-3-nitrophenyl]sulfonylbenzamide
• SMILES: CN1CC[C@H](Nc2ccc(S(=O)(=O)NC(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CC(C)(C)CC5)CC4)cc3Oc3ccc4[nH]ccc4c3)cc2[N+](=O)[O-])C1
• InChI: InChI=1S/C45H50ClN7O6S/c1-45(2)17-14-32(39(27-45)30-4-6-33(46)7-5-30)28-51-20-22-52(23-21-51)35-8-11-38(43(25-35)59-36-9-12-40-31(24-36)15-18-47-40)44(54)49-60(57,58)37-10-13-41(42(26-37)53(55)56)48-34-16-19-50(3)29-34/h4-13,15,18,24-26,34,47-48H,14,16-17,19-23,27-29H2,1-3H3,(H,49,54)/t34-/m0/s1
• InChIKey: YENNOLACGCZVRA-UMSFTDKQSA-N
• XLogP: 8.54
• TPSA: 153.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	852.46
LogP ≤ 5	8.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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]-2-(1H-indol-5-yloxy)-N-[4-[[(3S)-1-methylpyrrolidin-3-yl]amino]-3-nitrophenyl]sulfonylbenzamide?

The IUPAC name of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)-N-[4-[[(3S)-1-methylpyrrolidin-3-yl]amino]-3-nitrophenyl]sulfonylbenzamide (CID 53262475) is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)-N-[4-[[(3S)-1-methylpyrrolidin-3-yl]amino]-3-nitrophenyl]sulfonylbenzamide.

What is the SMILES notation for 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)-N-[4-[[(3S)-1-methylpyrrolidin-3-yl]amino]-3-nitrophenyl]sulfonylbenzamide?

The canonical SMILES for 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)-N-[4-[[(3S)-1-methylpyrrolidin-3-yl]amino]-3-nitrophenyl]sulfonylbenzamide is CN1CC[C@H](Nc2ccc(S(=O)(=O)NC(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CC(C)(C)CC5)CC4)cc3Oc3ccc4[nH]ccc4c3)cc2[N+](=O)[O-])C1.

What is the InChIKey of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)-N-[4-[[(3S)-1-methylpyrrolidin-3-yl]amino]-3-nitrophenyl]sulfonylbenzamide?

The InChIKey is YENNOLACGCZVRA-UMSFTDKQSA-N. The full InChI is InChI=1S/C45H50ClN7O6S/c1-45(2)17-14-32(39(27-45)30-4-6-33(46)7-5-30)28-51-20-22-52(23-21-51)35-8-11-38(43(25-35)59-36-9-12-40-31(24-36)15-18-47-40)44(54)49-60(57,58)37-10-13-41(42(26-37)53(55)56)48-34-16-19-50(3)29-34/h4-13,15,18,24-26,34,47-48H,14,16-17,19-23,27-29H2,1-3H3,(H,49,54)/t34-/m0/s1.

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

4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)-N-[4-[[(3S)-1-methylpyrrolidin-3-yl]amino]-3-nitrophenyl]sulfonylbenzamide has a molecular weight of 852.46 g/mol, XLogP of 8.54, 12 rotatable bonds, 3 hydrogen bond donors, and 10 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]-2-(1H-indol-5-yloxy)-N-[4-[[(3S)-1-methylpyrrolidin-3-yl]amino]-3-nitrophenyl]sulfonylbenzamide is sourced from PubChem (CID 53262475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).