6-(2,6-dimethylphenyl)-11,11-bis(2-methylpropyl)-9-oxa-2λ6-thia-3,5,13,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaene 2,2-dioxide

C29H38N4O3S — CID 170413144

IUPAC6-(2,6-dimethylphenyl)-11,11-bis(2-methylpropyl)-9-oxa-2λ6-thia-3,5,13,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaene 2,2-dioxide
SMILESCc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)NCC(CC(C)C)(CC(C)C)CO2
InChIInChI=1S/C29H38N4O3S/c1-19(2)15-29(16-20(3)4)17-30-23-11-8-12-24(13-23)37(34,35)33-28-31-25(14-26(32-28)36-18-29)27-21(5)9-7-10-22(27)6/h7-14,19-20,30H,15-18H2,1-6H3,(H,31,32,33)
InChIKeyZHVZJDPHWCWDRQ-UHFFFAOYSA-N
MW522.72 g/mol
LogP6.44
Rot. Bonds5

About 6-(2,6-dimethylphenyl)-11,11-bis(2-methylpropyl)-9-oxa-2λ6-thia-3,5,13,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaene 2,2-dioxide

6-(2,6-dimethylphenyl)-11,11-bis(2-methylpropyl)-9-oxa-2λ6-thia-3,5,13,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaene 2,2-dioxide (PubChem CID 170413144) has the molecular formula C29H38N4O3S and a molecular weight of 522.72 g/mol. Its IUPAC name is 6-(2,6-dimethylphenyl)-11,11-bis(2-methylpropyl)-9-oxa-2λ6-thia-3,5,13,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaene 2,2-dioxide.

Molecular Properties

Compound Name6-(2,6-dimethylphenyl)-11,11-bis(2-methylpropyl)-9-oxa-2λ6-thia-3,5,13,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaene 2,2-dioxide
PubChem CID170413144
Molecular FormulaC29H38N4O3S
Molecular Weight522.72 g/mol
Exact Mass522.27
IUPAC Name6-(2,6-dimethylphenyl)-11,11-bis(2-methylpropyl)-9-oxa-2λ6-thia-3,5,13,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaene 2,2-dioxide
SMILESCc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)NCC(CC(C)C)(CC(C)C)CO2
InChIInChI=1S/C29H38N4O3S/c1-19(2)15-29(16-20(3)4)17-30-23-11-8-12-24(13-23)37(34,35)33-28-31-25(14-26(32-28)36-18-29)27-21(5)9-7-10-22(27)6/h7-14,19-20,30H,15-18H2,1-6H3,(H,31,32,33)
InChIKeyZHVZJDPHWCWDRQ-UHFFFAOYSA-N
XLogP6.44
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.72
LogP ≤ 56.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-(2,6-dimethylphenyl)-11,11-bis(2-methylpropyl)-9-oxa-2λ6-thia-3,5,13,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaene 2,2-dioxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(2,6-dimethylphenyl)-11,11-bis(2-methylpropyl)-9-oxa-2λ6-thia-3,5,13,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaene 2,2-dioxide?
The IUPAC name of 6-(2,6-dimethylphenyl)-11,11-bis(2-methylpropyl)-9-oxa-2λ6-thia-3,5,13,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaene 2,2-dioxide (CID 170413144) is 6-(2,6-dimethylphenyl)-11,11-bis(2-methylpropyl)-9-oxa-2λ6-thia-3,5,13,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaene 2,2-dioxide.
What is the SMILES notation for 6-(2,6-dimethylphenyl)-11,11-bis(2-methylpropyl)-9-oxa-2λ6-thia-3,5,13,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaene 2,2-dioxide?
The canonical SMILES for 6-(2,6-dimethylphenyl)-11,11-bis(2-methylpropyl)-9-oxa-2λ6-thia-3,5,13,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaene 2,2-dioxide is Cc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)NCC(CC(C)C)(CC(C)C)CO2.
What is the InChIKey of 6-(2,6-dimethylphenyl)-11,11-bis(2-methylpropyl)-9-oxa-2λ6-thia-3,5,13,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaene 2,2-dioxide?
The InChIKey is ZHVZJDPHWCWDRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N4O3S/c1-19(2)15-29(16-20(3)4)17-30-23-11-8-12-24(13-23)37(34,35)33-28-31-25(14-26(32-28)36-18-29)27-21(5)9-7-10-22(27)6/h7-14,19-20,30H,15-18H2,1-6H3,(H,31,32,33).
What are the key properties of 6-(2,6-dimethylphenyl)-11,11-bis(2-methylpropyl)-9-oxa-2λ6-thia-3,5,13,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaene 2,2-dioxide?
6-(2,6-dimethylphenyl)-11,11-bis(2-methylpropyl)-9-oxa-2λ6-thia-3,5,13,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaene 2,2-dioxide has a molecular weight of 522.72 g/mol, XLogP of 6.44, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,6-dimethylphenyl)-11,11-bis(2-methylpropyl)-9-oxa-2λ6-thia-3,5,13,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaene 2,2-dioxide is sourced from PubChem (CID 170413144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).