4-[4-[[4-(4-chlorophenyl)-6,6-dimethyl-2,5-dihydropyran-3-yl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide

C45H49ClN6O8S — CID 53261879

About 4-[4-[[4-(4-chlorophenyl)-6,6-dimethyl-2,5-dihydropyran-3-yl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide

4-[4-[[4-(4-chlorophenyl)-6,6-dimethyl-2,5-dihydropyran-3-yl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide (PubChem CID 53261879) has the molecular formula C45H49ClN6O8S and a molecular weight of 869.44 g/mol. Its IUPAC name is 4-[4-[[4-(4-chlorophenyl)-6,6-dimethyl-2,5-dihydropyran-3-yl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide.

Molecular Properties

• Compound Name: 4-[4-[[4-(4-chlorophenyl)-6,6-dimethyl-2,5-dihydropyran-3-yl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide
• PubChem CID: 53261879
• Molecular Formula: C45H49ClN6O8S
• Molecular Weight: 869.44 g/mol
• Exact Mass: 868.30
• IUPAC Name: 4-[4-[[4-(4-chlorophenyl)-6,6-dimethyl-2,5-dihydropyran-3-yl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide
• SMILES: CC1(C)CC(c2ccc(Cl)cc2)=C(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCOCC5)c([N+](=O)[O-])c4)c(Oc4ccc5[nH]ccc5c4)c3)CC2)CO1
• InChI: InChI=1S/C45H49ClN6O8S/c1-45(2)26-39(31-3-5-34(46)6-4-31)33(29-59-45)28-50-17-19-51(20-18-50)35-7-10-38(43(24-35)60-36-8-11-40-32(23-36)13-16-47-40)44(53)49-61(56,57)37-9-12-41(42(25-37)52(54)55)48-27-30-14-21-58-22-15-30/h3-13,16,23-25,30,47-48H,14-15,17-22,26-29H2,1-2H3,(H,49,53)
• InChIKey: DOUCQTBWNDOVHL-UHFFFAOYSA-N
• XLogP: 8.25
• TPSA: 168.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	869.44
LogP ≤ 5	8.25
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-[[4-(4-chlorophenyl)-6,6-dimethyl-2,5-dihydropyran-3-yl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide?

The IUPAC name of 4-[4-[[4-(4-chlorophenyl)-6,6-dimethyl-2,5-dihydropyran-3-yl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide (CID 53261879) is 4-[4-[[4-(4-chlorophenyl)-6,6-dimethyl-2,5-dihydropyran-3-yl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide.

What is the SMILES notation for 4-[4-[[4-(4-chlorophenyl)-6,6-dimethyl-2,5-dihydropyran-3-yl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide?

The canonical SMILES for 4-[4-[[4-(4-chlorophenyl)-6,6-dimethyl-2,5-dihydropyran-3-yl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide is CC1(C)CC(c2ccc(Cl)cc2)=C(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCOCC5)c([N+](=O)[O-])c4)c(Oc4ccc5[nH]ccc5c4)c3)CC2)CO1.

What is the InChIKey of 4-[4-[[4-(4-chlorophenyl)-6,6-dimethyl-2,5-dihydropyran-3-yl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide?

The InChIKey is DOUCQTBWNDOVHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H49ClN6O8S/c1-45(2)26-39(31-3-5-34(46)6-4-31)33(29-59-45)28-50-17-19-51(20-18-50)35-7-10-38(43(24-35)60-36-8-11-40-32(23-36)13-16-47-40)44(53)49-61(56,57)37-9-12-41(42(25-37)52(54)55)48-27-30-14-21-58-22-15-30/h3-13,16,23-25,30,47-48H,14-15,17-22,26-29H2,1-2H3,(H,49,53).

What are the key properties of 4-[4-[[4-(4-chlorophenyl)-6,6-dimethyl-2,5-dihydropyran-3-yl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide?

4-[4-[[4-(4-chlorophenyl)-6,6-dimethyl-2,5-dihydropyran-3-yl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide has a molecular weight of 869.44 g/mol, XLogP of 8.25, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[4-(4-chlorophenyl)-6,6-dimethyl-2,5-dihydropyran-3-yl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide is sourced from PubChem (CID 53261879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).