4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-(oxan-3-ylmethylamino)phenyl]sulfonyl-2-(13-oxa-2,4,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraen-10-yl)benzamide

C47H53ClN8O7S — CID 146404411

About 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-(oxan-3-ylmethylamino)phenyl]sulfonyl-2-(13-oxa-2,4,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraen-10-yl)benzamide

4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-(oxan-3-ylmethylamino)phenyl]sulfonyl-2-(13-oxa-2,4,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraen-10-yl)benzamide (PubChem CID 146404411) has the molecular formula C47H53ClN8O7S and a molecular weight of 909.51 g/mol. Its IUPAC name is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-(oxan-3-ylmethylamino)phenyl]sulfonyl-2-(13-oxa-2,4,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraen-10-yl)benzamide.

Molecular Properties

• Compound Name: 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-(oxan-3-ylmethylamino)phenyl]sulfonyl-2-(13-oxa-2,4,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraen-10-yl)benzamide
• PubChem CID: 146404411
• Molecular Formula: C47H53ClN8O7S
• Molecular Weight: 909.51 g/mol
• Exact Mass: 908.34
• IUPAC Name: 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-(oxan-3-ylmethylamino)phenyl]sulfonyl-2-(13-oxa-2,4,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraen-10-yl)benzamide
• SMILES: CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCCOC5)c([N+](=O)[O-])c4)c(N4CCOc5nc6[nH]ccc6cc54)c3)CC2)=C(c2ccc(Cl)cc2)C1
• InChI: InChI=1S/C47H53ClN8O7S/c1-47(2)15-13-34(39(27-47)32-5-7-35(48)8-6-32)29-53-17-19-54(20-18-53)36-9-11-38(41(25-36)55-21-23-63-46-43(55)24-33-14-16-49-44(33)51-46)45(57)52-64(60,61)37-10-12-40(42(26-37)56(58)59)50-28-31-4-3-22-62-30-31/h5-12,14,16,24-26,31,50H,3-4,13,15,17-23,27-30H2,1-2H3,(H,49,51)(H,52,57)
• InChIKey: GYWPKLGUUNHWFN-UHFFFAOYSA-N
• XLogP: 8.40
• TPSA: 175.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	909.51
LogP ≤ 5	8.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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-[3-nitro-4-(oxan-3-ylmethylamino)phenyl]sulfonyl-2-(13-oxa-2,4,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraen-10-yl)benzamide?

The IUPAC name of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-(oxan-3-ylmethylamino)phenyl]sulfonyl-2-(13-oxa-2,4,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraen-10-yl)benzamide (CID 146404411) is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-(oxan-3-ylmethylamino)phenyl]sulfonyl-2-(13-oxa-2,4,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraen-10-yl)benzamide.

What is the SMILES notation for 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-(oxan-3-ylmethylamino)phenyl]sulfonyl-2-(13-oxa-2,4,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraen-10-yl)benzamide?

The canonical SMILES for 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-(oxan-3-ylmethylamino)phenyl]sulfonyl-2-(13-oxa-2,4,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraen-10-yl)benzamide is CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCCOC5)c([N+](=O)[O-])c4)c(N4CCOc5nc6[nH]ccc6cc54)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-[3-nitro-4-(oxan-3-ylmethylamino)phenyl]sulfonyl-2-(13-oxa-2,4,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraen-10-yl)benzamide?

The InChIKey is GYWPKLGUUNHWFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H53ClN8O7S/c1-47(2)15-13-34(39(27-47)32-5-7-35(48)8-6-32)29-53-17-19-54(20-18-53)36-9-11-38(41(25-36)55-21-23-63-46-43(55)24-33-14-16-49-44(33)51-46)45(57)52-64(60,61)37-10-12-40(42(26-37)56(58)59)50-28-31-4-3-22-62-30-31/h5-12,14,16,24-26,31,50H,3-4,13,15,17-23,27-30H2,1-2H3,(H,49,51)(H,52,57).

What are the key properties of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-(oxan-3-ylmethylamino)phenyl]sulfonyl-2-(13-oxa-2,4,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraen-10-yl)benzamide?

4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-(oxan-3-ylmethylamino)phenyl]sulfonyl-2-(13-oxa-2,4,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraen-10-yl)benzamide has a molecular weight of 909.51 g/mol, XLogP of 8.40, 12 rotatable bonds, 3 hydrogen bond donors, and 12 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-[3-nitro-4-(oxan-3-ylmethylamino)phenyl]sulfonyl-2-(13-oxa-2,4,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraen-10-yl)benzamide is sourced from PubChem (CID 146404411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).