(11R)-11-(2,2-dimethylpropyl)-6-(2-methylphenyl)-9-oxa-2λ6-thia-3,5,12,18-tetrazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene 2,2-dioxide

C24H28N4O3S — CID 170411199

IUPAC(11R)-11-(2,2-dimethylpropyl)-6-(2-methylphenyl)-9-oxa-2λ6-thia-3,5,12,18-tetrazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene 2,2-dioxide
SMILESCc1ccccc1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)N[C@H](CC(C)(C)C)CO2
InChIInChI=1S/C24H28N4O3S/c1-16-8-5-6-11-20(16)21-13-22-27-23(26-21)28-32(29,30)19-10-7-9-17(12-19)25-18(15-31-22)14-24(2,3)4/h5-13,18,25H,14-15H2,1-4H3,(H,26,27,28)/t18-/m1/s1
InChIKeyBRSKBEAEJFXPED-GOSISDBHSA-N
MW452.58 g/mol
LogP4.86
Rot. Bonds2

About (11R)-11-(2,2-dimethylpropyl)-6-(2-methylphenyl)-9-oxa-2λ6-thia-3,5,12,18-tetrazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene 2,2-dioxide

(11R)-11-(2,2-dimethylpropyl)-6-(2-methylphenyl)-9-oxa-2λ6-thia-3,5,12,18-tetrazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene 2,2-dioxide (PubChem CID 170411199) has the molecular formula C24H28N4O3S and a molecular weight of 452.58 g/mol. Its IUPAC name is (11R)-11-(2,2-dimethylpropyl)-6-(2-methylphenyl)-9-oxa-2λ6-thia-3,5,12,18-tetrazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene 2,2-dioxide.

Molecular Properties

Compound Name(11R)-11-(2,2-dimethylpropyl)-6-(2-methylphenyl)-9-oxa-2λ6-thia-3,5,12,18-tetrazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene 2,2-dioxide
PubChem CID170411199
Molecular FormulaC24H28N4O3S
Molecular Weight452.58 g/mol
Exact Mass452.19
IUPAC Name(11R)-11-(2,2-dimethylpropyl)-6-(2-methylphenyl)-9-oxa-2λ6-thia-3,5,12,18-tetrazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene 2,2-dioxide
SMILESCc1ccccc1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)N[C@H](CC(C)(C)C)CO2
InChIInChI=1S/C24H28N4O3S/c1-16-8-5-6-11-20(16)21-13-22-27-23(26-21)28-32(29,30)19-10-7-9-17(12-19)25-18(15-31-22)14-24(2,3)4/h5-13,18,25H,14-15H2,1-4H3,(H,26,27,28)/t18-/m1/s1
InChIKeyBRSKBEAEJFXPED-GOSISDBHSA-N
XLogP4.86
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.58
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (11R)-11-(2,2-dimethylpropyl)-6-(2-methylphenyl)-9-oxa-2λ6-thia-3,5,12,18-tetrazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene 2,2-dioxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (11R)-11-(2,2-dimethylpropyl)-6-(2-methylphenyl)-9-oxa-2λ6-thia-3,5,12,18-tetrazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene 2,2-dioxide?
The IUPAC name of (11R)-11-(2,2-dimethylpropyl)-6-(2-methylphenyl)-9-oxa-2λ6-thia-3,5,12,18-tetrazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene 2,2-dioxide (CID 170411199) is (11R)-11-(2,2-dimethylpropyl)-6-(2-methylphenyl)-9-oxa-2λ6-thia-3,5,12,18-tetrazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene 2,2-dioxide.
What is the SMILES notation for (11R)-11-(2,2-dimethylpropyl)-6-(2-methylphenyl)-9-oxa-2λ6-thia-3,5,12,18-tetrazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene 2,2-dioxide?
The canonical SMILES for (11R)-11-(2,2-dimethylpropyl)-6-(2-methylphenyl)-9-oxa-2λ6-thia-3,5,12,18-tetrazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene 2,2-dioxide is Cc1ccccc1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)N[C@H](CC(C)(C)C)CO2.
What is the InChIKey of (11R)-11-(2,2-dimethylpropyl)-6-(2-methylphenyl)-9-oxa-2λ6-thia-3,5,12,18-tetrazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene 2,2-dioxide?
The InChIKey is BRSKBEAEJFXPED-GOSISDBHSA-N. The full InChI is InChI=1S/C24H28N4O3S/c1-16-8-5-6-11-20(16)21-13-22-27-23(26-21)28-32(29,30)19-10-7-9-17(12-19)25-18(15-31-22)14-24(2,3)4/h5-13,18,25H,14-15H2,1-4H3,(H,26,27,28)/t18-/m1/s1.
What are the key properties of (11R)-11-(2,2-dimethylpropyl)-6-(2-methylphenyl)-9-oxa-2λ6-thia-3,5,12,18-tetrazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene 2,2-dioxide?
(11R)-11-(2,2-dimethylpropyl)-6-(2-methylphenyl)-9-oxa-2λ6-thia-3,5,12,18-tetrazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene 2,2-dioxide has a molecular weight of 452.58 g/mol, XLogP of 4.86, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (11R)-11-(2,2-dimethylpropyl)-6-(2-methylphenyl)-9-oxa-2λ6-thia-3,5,12,18-tetrazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene 2,2-dioxide is sourced from PubChem (CID 170411199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).