(11S)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-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

C25H30N4O3S — CID 170409236

IUPAC(11S)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-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
SMILESCc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)N[C@@H](CC(C)(C)C)CO2
InChIInChI=1S/C25H30N4O3S/c1-16-8-6-9-17(2)23(16)21-13-22-28-24(27-21)29-33(30,31)20-11-7-10-18(12-20)26-19(15-32-22)14-25(3,4)5/h6-13,19,26H,14-15H2,1-5H3,(H,27,28,29)/t19-/m0/s1
InChIKeyAPGMEVQPROBGGV-IBGZPJMESA-N
MW466.61 g/mol
LogP5.17
Rot. Bonds2

About (11S)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-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

(11S)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-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 170409236) has the molecular formula C25H30N4O3S and a molecular weight of 466.61 g/mol. Its IUPAC name is (11S)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-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(11S)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-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 CID170409236
Molecular FormulaC25H30N4O3S
Molecular Weight466.61 g/mol
Exact Mass466.20
IUPAC Name(11S)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-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
SMILESCc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)N[C@@H](CC(C)(C)C)CO2
InChIInChI=1S/C25H30N4O3S/c1-16-8-6-9-17(2)23(16)21-13-22-28-24(27-21)29-33(30,31)20-11-7-10-18(12-20)26-19(15-32-22)14-25(3,4)5/h6-13,19,26H,14-15H2,1-5H3,(H,27,28,29)/t19-/m0/s1
InChIKeyAPGMEVQPROBGGV-IBGZPJMESA-N
XLogP5.17
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.61
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (11S)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-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

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Related Compounds

(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
(11R)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-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 170413165
(11R)-6-[2-(cyclopropylmethyl)-6-methylphenyl]-11-(2-methylpropyl)-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 170416938
(11R)-11-(2,2-dimethylpropyl)-6-(2-methylphenyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one
CID 170414165
(11R)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-9-oxa-2λ6-thia-3,5,12,15,18-pentazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene 2,2-dioxide
CID 170412281
(11R)-6-(2,6-dimethylphenyl)-11-ethyl-2,2-dioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one;molecular hydrogen
CID 163243727
3-[(11S)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaen-12-yl]cyclobutan-1-ol
CID 170409245
(11S)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-(1,1-dioxothietan-3-yl)-9-oxa-2λ6-thia-3,5,19-triazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaene 2,2-dioxide
CID 170412393
(11R)-12-cyclobutyl-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one;molecular hydrogen
CID 163245548
(10S,11S)-10-(4-tert-butylphenyl)-6-(2,6-dimethylphenyl)-11-methyl-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 170409880
(11S)-6-(2,6-dimethylphenyl)-2,2-dioxo-11-(3,3,3-trifluoro-2,2-dimethylpropyl)-9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaen-12-amine
CID 170411715
(11R)-12-(3-amino-3-methylcyclobutyl)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one
CID 163245260

Frequently Asked Questions

What is the IUPAC name of (11S)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-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 (11S)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-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 170409236) is (11S)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-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 (11S)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-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 (11S)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-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 Cc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)N[C@@H](CC(C)(C)C)CO2.
What is the InChIKey of (11S)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-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 APGMEVQPROBGGV-IBGZPJMESA-N. The full InChI is InChI=1S/C25H30N4O3S/c1-16-8-6-9-17(2)23(16)21-13-22-28-24(27-21)29-33(30,31)20-11-7-10-18(12-20)26-19(15-32-22)14-25(3,4)5/h6-13,19,26H,14-15H2,1-5H3,(H,27,28,29)/t19-/m0/s1.
What are the key properties of (11S)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-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?
(11S)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-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 466.61 g/mol, XLogP of 5.17, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (11S)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-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 170409236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).