4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)-N-[3-nitro-4-(2H-triazol-4-ylmethylamino)phenyl]sulfonylbenzamide

C43H44ClN9O6S — CID 142709708

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

4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)-N-[3-nitro-4-(2H-triazol-4-ylmethylamino)phenyl]sulfonylbenzamide (PubChem CID 142709708) has the molecular formula C43H44ClN9O6S and a molecular weight of 850.40 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-[3-nitro-4-(2H-triazol-4-ylmethylamino)phenyl]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-[3-nitro-4-(2H-triazol-4-ylmethylamino)phenyl]sulfonylbenzamide
• PubChem CID: 142709708
• Molecular Formula: C43H44ClN9O6S
• Molecular Weight: 850.40 g/mol
• Exact Mass: 849.28
• IUPAC Name: 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)-N-[3-nitro-4-(2H-triazol-4-ylmethylamino)phenyl]sulfonylbenzamide
• SMILES: CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCc5cn[nH]n5)c([N+](=O)[O-])c4)c(Oc4ccc5[nH]ccc5c4)c3)CC2)=C(c2ccc(Cl)cc2)C1
• InChI: InChI=1S/C43H44ClN9O6S/c1-43(2)15-13-30(37(24-43)28-3-5-31(44)6-4-28)27-51-17-19-52(20-18-51)33-7-10-36(41(22-33)59-34-8-11-38-29(21-34)14-16-45-38)42(54)49-60(57,58)35-9-12-39(40(23-35)53(55)56)46-25-32-26-47-50-48-32/h3-12,14,16,21-23,26,45-46H,13,15,17-20,24-25,27H2,1-2H3,(H,49,54)(H,47,48,50)
• InChIKey: ZLRMCAZURBFJAD-UHFFFAOYSA-N
• XLogP: 8.16
• TPSA: 191.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	850.40
LogP ≤ 5	8.16
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]-2-(1H-indol-5-yloxy)-N-[3-nitro-4-(2H-triazol-4-ylmethylamino)phenyl]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-[3-nitro-4-(2H-triazol-4-ylmethylamino)phenyl]sulfonylbenzamide (CID 142709708) is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)-N-[3-nitro-4-(2H-triazol-4-ylmethylamino)phenyl]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-[3-nitro-4-(2H-triazol-4-ylmethylamino)phenyl]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-[3-nitro-4-(2H-triazol-4-ylmethylamino)phenyl]sulfonylbenzamide is CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCc5cn[nH]n5)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]-2-(1H-indol-5-yloxy)-N-[3-nitro-4-(2H-triazol-4-ylmethylamino)phenyl]sulfonylbenzamide?

The InChIKey is ZLRMCAZURBFJAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H44ClN9O6S/c1-43(2)15-13-30(37(24-43)28-3-5-31(44)6-4-28)27-51-17-19-52(20-18-51)33-7-10-36(41(22-33)59-34-8-11-38-29(21-34)14-16-45-38)42(54)49-60(57,58)35-9-12-39(40(23-35)53(55)56)46-25-32-26-47-50-48-32/h3-12,14,16,21-23,26,45-46H,13,15,17-20,24-25,27H2,1-2H3,(H,49,54)(H,47,48,50).

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-[3-nitro-4-(2H-triazol-4-ylmethylamino)phenyl]sulfonylbenzamide?

4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)-N-[3-nitro-4-(2H-triazol-4-ylmethylamino)phenyl]sulfonylbenzamide has a molecular weight of 850.40 g/mol, XLogP of 8.16, 13 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]-2-(1H-indol-5-yloxy)-N-[3-nitro-4-(2H-triazol-4-ylmethylamino)phenyl]sulfonylbenzamide is sourced from PubChem (CID 142709708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).