[4-[[4-[[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(13-oxa-2,4,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraen-10-yl)benzoyl]sulfamoyl]-2-nitroanilino]methyl]-1-hydroxyphosphinan-1-ium-1-yl]oxymethyl 2,2-dimethylpropanoate

C53H65ClN8O10PS+ — CID 146404533

About [4-[[4-[[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(13-oxa-2,4,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraen-10-yl)benzoyl]sulfamoyl]-2-nitroanilino]methyl]-1-hydroxyphosphinan-1-ium-1-yl]oxymethyl 2,2-dimethylpropanoate

[4-[[4-[[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(13-oxa-2,4,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraen-10-yl)benzoyl]sulfamoyl]-2-nitroanilino]methyl]-1-hydroxyphosphinan-1-ium-1-yl]oxymethyl 2,2-dimethylpropanoate (PubChem CID 146404533) has the molecular formula C53H65ClN8O10PS+ and a molecular weight of 1072.64 g/mol. Its IUPAC name is [4-[[4-[[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(13-oxa-2,4,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraen-10-yl)benzoyl]sulfamoyl]-2-nitroanilino]methyl]-1-hydroxyphosphinan-1-ium-1-yl]oxymethyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [4-[[4-[[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(13-oxa-2,4,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraen-10-yl)benzoyl]sulfamoyl]-2-nitroanilino]methyl]-1-hydroxyphosphinan-1-ium-1-yl]oxymethyl 2,2-dimethylpropanoate
• PubChem CID: 146404533
• Molecular Formula: C53H65ClN8O10PS+
• Molecular Weight: 1072.64 g/mol
• Exact Mass: 1071.40
• IUPAC Name: [4-[[4-[[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(13-oxa-2,4,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraen-10-yl)benzoyl]sulfamoyl]-2-nitroanilino]methyl]-1-hydroxyphosphinan-1-ium-1-yl]oxymethyl 2,2-dimethylpropanoate
• SMILES: CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CC[P+](O)(OCOC(=O)C(C)(C)C)CC5)c([N+](=O)[O-])c4)c(N4CCOc5nc6[nH]ccc6cc54)c3)CC2)=C(c2ccc(Cl)cc2)C1
• InChI: InChI=1S/C53H64ClN8O10PS/c1-52(2,3)51(64)71-34-72-73(67)26-16-35(17-27-73)32-56-44-13-11-41(30-46(44)62(65)66)74(68,69)58-49(63)42-12-10-40(29-45(42)61-24-25-70-50-47(61)28-37-15-19-55-48(37)57-50)60-22-20-59(21-23-60)33-38-14-18-53(4,5)31-43(38)36-6-8-39(54)9-7-36/h6-13,15,19,28-30,35,56,67H,14,16-18,20-27,31-34H2,1-5H3,(H-,55,57,58,63)/p+1
• InChIKey: BYDOAEOOMBTMHS-UHFFFAOYSA-O
• XLogP: 9.78
• TPSA: 221.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1072.64
LogP ≤ 5	9.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[4-[[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(13-oxa-2,4,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraen-10-yl)benzoyl]sulfamoyl]-2-nitroanilino]methyl]-1-hydroxyphosphinan-1-ium-1-yl]oxymethyl 2,2-dimethylpropanoate?

The IUPAC name of [4-[[4-[[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(13-oxa-2,4,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraen-10-yl)benzoyl]sulfamoyl]-2-nitroanilino]methyl]-1-hydroxyphosphinan-1-ium-1-yl]oxymethyl 2,2-dimethylpropanoate (CID 146404533) is [4-[[4-[[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(13-oxa-2,4,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraen-10-yl)benzoyl]sulfamoyl]-2-nitroanilino]methyl]-1-hydroxyphosphinan-1-ium-1-yl]oxymethyl 2,2-dimethylpropanoate.

What is the SMILES notation for [4-[[4-[[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(13-oxa-2,4,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraen-10-yl)benzoyl]sulfamoyl]-2-nitroanilino]methyl]-1-hydroxyphosphinan-1-ium-1-yl]oxymethyl 2,2-dimethylpropanoate?

The canonical SMILES for [4-[[4-[[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(13-oxa-2,4,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraen-10-yl)benzoyl]sulfamoyl]-2-nitroanilino]methyl]-1-hydroxyphosphinan-1-ium-1-yl]oxymethyl 2,2-dimethylpropanoate is CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CC[P+](O)(OCOC(=O)C(C)(C)C)CC5)c([N+](=O)[O-])c4)c(N4CCOc5nc6[nH]ccc6cc54)c3)CC2)=C(c2ccc(Cl)cc2)C1.

What is the InChIKey of [4-[[4-[[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(13-oxa-2,4,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraen-10-yl)benzoyl]sulfamoyl]-2-nitroanilino]methyl]-1-hydroxyphosphinan-1-ium-1-yl]oxymethyl 2,2-dimethylpropanoate?

The InChIKey is BYDOAEOOMBTMHS-UHFFFAOYSA-O. The full InChI is InChI=1S/C53H64ClN8O10PS/c1-52(2,3)51(64)71-34-72-73(67)26-16-35(17-27-73)32-56-44-13-11-41(30-46(44)62(65)66)74(68,69)58-49(63)42-12-10-40(29-45(42)61-24-25-70-50-47(61)28-37-15-19-55-48(37)57-50)60-22-20-59(21-23-60)33-38-14-18-53(4,5)31-43(38)36-6-8-39(54)9-7-36/h6-13,15,19,28-30,35,56,67H,14,16-18,20-27,31-34H2,1-5H3,(H-,55,57,58,63)/p+1.

What are the key properties of [4-[[4-[[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(13-oxa-2,4,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraen-10-yl)benzoyl]sulfamoyl]-2-nitroanilino]methyl]-1-hydroxyphosphinan-1-ium-1-yl]oxymethyl 2,2-dimethylpropanoate?

[4-[[4-[[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(13-oxa-2,4,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraen-10-yl)benzoyl]sulfamoyl]-2-nitroanilino]methyl]-1-hydroxyphosphinan-1-ium-1-yl]oxymethyl 2,2-dimethylpropanoate has a molecular weight of 1072.64 g/mol, XLogP of 9.78, 15 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[4-[[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(13-oxa-2,4,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraen-10-yl)benzoyl]sulfamoyl]-2-nitroanilino]methyl]-1-hydroxyphosphinan-1-ium-1-yl]oxymethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 146404533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).