4-[4-[[4-(4-chlorophenyl)-6,6-dimethyl-2,5-dihydropyran-3-yl]methyl]piperazin-1-yl]-N-[4-(1,4-dioxan-2-ylmethylamino)-3-nitrophenyl]sulfonyl-2-(11-methyl-12-oxo-2,4,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraen-10-yl)benzamide

C45H48ClN9O9S — CID 162470580

About 4-[4-[[4-(4-chlorophenyl)-6,6-dimethyl-2,5-dihydropyran-3-yl]methyl]piperazin-1-yl]-N-[4-(1,4-dioxan-2-ylmethylamino)-3-nitrophenyl]sulfonyl-2-(11-methyl-12-oxo-2,4,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraen-10-yl)benzamide

4-[4-[[4-(4-chlorophenyl)-6,6-dimethyl-2,5-dihydropyran-3-yl]methyl]piperazin-1-yl]-N-[4-(1,4-dioxan-2-ylmethylamino)-3-nitrophenyl]sulfonyl-2-(11-methyl-12-oxo-2,4,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraen-10-yl)benzamide (PubChem CID 162470580) has the molecular formula C45H48ClN9O9S and a molecular weight of 926.45 g/mol. Its IUPAC name is 4-[4-[[4-(4-chlorophenyl)-6,6-dimethyl-2,5-dihydropyran-3-yl]methyl]piperazin-1-yl]-N-[4-(1,4-dioxan-2-ylmethylamino)-3-nitrophenyl]sulfonyl-2-(11-methyl-12-oxo-2,4,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraen-10-yl)benzamide.

Molecular Properties

• Compound Name: 4-[4-[[4-(4-chlorophenyl)-6,6-dimethyl-2,5-dihydropyran-3-yl]methyl]piperazin-1-yl]-N-[4-(1,4-dioxan-2-ylmethylamino)-3-nitrophenyl]sulfonyl-2-(11-methyl-12-oxo-2,4,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraen-10-yl)benzamide
• PubChem CID: 162470580
• Molecular Formula: C45H48ClN9O9S
• Molecular Weight: 926.45 g/mol
• Exact Mass: 925.30
• IUPAC Name: 4-[4-[[4-(4-chlorophenyl)-6,6-dimethyl-2,5-dihydropyran-3-yl]methyl]piperazin-1-yl]-N-[4-(1,4-dioxan-2-ylmethylamino)-3-nitrophenyl]sulfonyl-2-(11-methyl-12-oxo-2,4,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraen-10-yl)benzamide
• SMILES: Cn1c(=O)c2nc3[nH]ccc3cc2n1-c1cc(N2CCN(CC3=C(c4ccc(Cl)cc4)CC(C)(C)OC3)CC2)ccc1C(=O)NS(=O)(=O)c1ccc(NCC2COCCO2)c([N+](=O)[O-])c1
• InChI: InChI=1S/C45H48ClN9O9S/c1-45(2)23-36(28-4-6-31(46)7-5-28)30(26-64-45)25-52-14-16-53(17-15-52)32-8-10-35(38(21-32)54-40-20-29-12-13-47-42(29)49-41(40)44(57)51(54)3)43(56)50-65(60,61)34-9-11-37(39(22-34)55(58)59)48-24-33-27-62-18-19-63-33/h4-13,20-22,33,48H,14-19,23-27H2,1-3H3,(H,47,49)(H,50,56)
• InChIKey: DQPXCWCDUVBFJB-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 208.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	926.45
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

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]-N-[4-(1,4-dioxan-2-ylmethylamino)-3-nitrophenyl]sulfonyl-2-(11-methyl-12-oxo-2,4,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraen-10-yl)benzamide?

The IUPAC name of 4-[4-[[4-(4-chlorophenyl)-6,6-dimethyl-2,5-dihydropyran-3-yl]methyl]piperazin-1-yl]-N-[4-(1,4-dioxan-2-ylmethylamino)-3-nitrophenyl]sulfonyl-2-(11-methyl-12-oxo-2,4,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraen-10-yl)benzamide (CID 162470580) is 4-[4-[[4-(4-chlorophenyl)-6,6-dimethyl-2,5-dihydropyran-3-yl]methyl]piperazin-1-yl]-N-[4-(1,4-dioxan-2-ylmethylamino)-3-nitrophenyl]sulfonyl-2-(11-methyl-12-oxo-2,4,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraen-10-yl)benzamide.

What is the SMILES notation for 4-[4-[[4-(4-chlorophenyl)-6,6-dimethyl-2,5-dihydropyran-3-yl]methyl]piperazin-1-yl]-N-[4-(1,4-dioxan-2-ylmethylamino)-3-nitrophenyl]sulfonyl-2-(11-methyl-12-oxo-2,4,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraen-10-yl)benzamide?

The canonical SMILES for 4-[4-[[4-(4-chlorophenyl)-6,6-dimethyl-2,5-dihydropyran-3-yl]methyl]piperazin-1-yl]-N-[4-(1,4-dioxan-2-ylmethylamino)-3-nitrophenyl]sulfonyl-2-(11-methyl-12-oxo-2,4,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraen-10-yl)benzamide is Cn1c(=O)c2nc3[nH]ccc3cc2n1-c1cc(N2CCN(CC3=C(c4ccc(Cl)cc4)CC(C)(C)OC3)CC2)ccc1C(=O)NS(=O)(=O)c1ccc(NCC2COCCO2)c([N+](=O)[O-])c1.

What is the InChIKey of 4-[4-[[4-(4-chlorophenyl)-6,6-dimethyl-2,5-dihydropyran-3-yl]methyl]piperazin-1-yl]-N-[4-(1,4-dioxan-2-ylmethylamino)-3-nitrophenyl]sulfonyl-2-(11-methyl-12-oxo-2,4,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraen-10-yl)benzamide?

The InChIKey is DQPXCWCDUVBFJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H48ClN9O9S/c1-45(2)23-36(28-4-6-31(46)7-5-28)30(26-64-45)25-52-14-16-53(17-15-52)32-8-10-35(38(21-32)54-40-20-29-12-13-47-42(29)49-41(40)44(57)51(54)3)43(56)50-65(60,61)34-9-11-37(39(22-34)55(58)59)48-24-33-27-62-18-19-63-33/h4-13,20-22,33,48H,14-19,23-27H2,1-3H3,(H,47,49)(H,50,56).

What are the key properties of 4-[4-[[4-(4-chlorophenyl)-6,6-dimethyl-2,5-dihydropyran-3-yl]methyl]piperazin-1-yl]-N-[4-(1,4-dioxan-2-ylmethylamino)-3-nitrophenyl]sulfonyl-2-(11-methyl-12-oxo-2,4,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraen-10-yl)benzamide?

4-[4-[[4-(4-chlorophenyl)-6,6-dimethyl-2,5-dihydropyran-3-yl]methyl]piperazin-1-yl]-N-[4-(1,4-dioxan-2-ylmethylamino)-3-nitrophenyl]sulfonyl-2-(11-methyl-12-oxo-2,4,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraen-10-yl)benzamide has a molecular weight of 926.45 g/mol, XLogP of 5.49, 12 rotatable bonds, 3 hydrogen bond donors, and 15 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]-N-[4-(1,4-dioxan-2-ylmethylamino)-3-nitrophenyl]sulfonyl-2-(11-methyl-12-oxo-2,4,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraen-10-yl)benzamide is sourced from PubChem (CID 162470580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).