11-methyl-8-[4-(trifluoromethyl)phenyl]sulfonyl-10-oxa-3,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4-triene

C15H13F3N4O3S — CID 67505115

IUPAC11-methyl-8-[4-(trifluoromethyl)phenyl]sulfonyl-10-oxa-3,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4-triene
SMILESCC1N=C2c3[nH]ncc3CN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)C2O1
InChIInChI=1S/C15H13F3N4O3S/c1-8-20-13-12-9(6-19-21-12)7-22(14(13)25-8)26(23,24)11-4-2-10(3-5-11)15(16,17)18/h2-6,8,14H,7H2,1H3,(H,19,21)
InChIKeyHAOFXUGHLQNKPY-UHFFFAOYSA-N
MW386.36 g/mol
LogP2.12
Rot. Bonds2

About 11-methyl-8-[4-(trifluoromethyl)phenyl]sulfonyl-10-oxa-3,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4-triene

11-methyl-8-[4-(trifluoromethyl)phenyl]sulfonyl-10-oxa-3,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4-triene (PubChem CID 67505115) has the molecular formula C15H13F3N4O3S and a molecular weight of 386.36 g/mol. Its IUPAC name is 11-methyl-8-[4-(trifluoromethyl)phenyl]sulfonyl-10-oxa-3,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4-triene.

Molecular Properties

Compound Name11-methyl-8-[4-(trifluoromethyl)phenyl]sulfonyl-10-oxa-3,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4-triene
PubChem CID67505115
Molecular FormulaC15H13F3N4O3S
Molecular Weight386.36 g/mol
Exact Mass386.07
IUPAC Name11-methyl-8-[4-(trifluoromethyl)phenyl]sulfonyl-10-oxa-3,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4-triene
SMILESCC1N=C2c3[nH]ncc3CN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)C2O1
InChIInChI=1S/C15H13F3N4O3S/c1-8-20-13-12-9(6-19-21-12)7-22(14(13)25-8)26(23,24)11-4-2-10(3-5-11)15(16,17)18/h2-6,8,14H,7H2,1H3,(H,19,21)
InChIKeyHAOFXUGHLQNKPY-UHFFFAOYSA-N
XLogP2.12
TPSA87.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.36
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 11-methyl-8-[4-(trifluoromethyl)phenyl]sulfonyl-10-oxa-3,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4-triene with MolForge

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

Launch Full Analysis

Related Compounds

(4R,6R)-4,6-di(propan-2-yl)-5-[4-(trifluoromethyl)phenyl]sulfonyl-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine
CID 46883804
7,7-difluoro-4-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]sulfonyl-4,6-dihydro-1H-pyrazolo[4,5-c]pyridine
CID 46890820
4-(4-fluorophenyl)sulfonyl-3-(4-methyl-1H-pyrazol-5-yl)morpholine
CID 110132443
11-[4-(Trifluoromethyl)phenyl]sulfonyl-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3,9-triene
CID 67309088
7-[4-(Trifluoromethyl)phenyl]sulfonyl-3-thia-4,7,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),4,10-triene
CID 67505242
7-[4-(Trifluoromethyl)phenyl]sulfonyl-3-thia-4,7,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),5,10-triene
CID 91368181
7,7-Difluoro-12-(2-methylphenyl)sulfonyl-10-oxa-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene
CID 121308613
4-(3-fluorophenyl)sulfonyl-3-(4-methyl-1H-pyrazol-5-yl)morpholine
CID 110132448
(3S)-4-(4-fluorophenyl)sulfonyl-3-(4-methyl-1H-pyrazol-5-yl)morpholine
CID 124957926
(3R)-4-(4-fluorophenyl)sulfonyl-3-(4-methyl-1H-pyrazol-5-yl)morpholine
CID 124957927
(3S)-4-(3-fluorophenyl)sulfonyl-3-(4-methyl-1H-pyrazol-5-yl)morpholine
CID 125022582
(3R)-4-(3-fluorophenyl)sulfonyl-3-(4-methyl-1H-pyrazol-5-yl)morpholine
CID 125022583

Frequently Asked Questions

What is the IUPAC name of 11-methyl-8-[4-(trifluoromethyl)phenyl]sulfonyl-10-oxa-3,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4-triene?
The IUPAC name of 11-methyl-8-[4-(trifluoromethyl)phenyl]sulfonyl-10-oxa-3,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4-triene (CID 67505115) is 11-methyl-8-[4-(trifluoromethyl)phenyl]sulfonyl-10-oxa-3,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4-triene.
What is the SMILES notation for 11-methyl-8-[4-(trifluoromethyl)phenyl]sulfonyl-10-oxa-3,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4-triene?
The canonical SMILES for 11-methyl-8-[4-(trifluoromethyl)phenyl]sulfonyl-10-oxa-3,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4-triene is CC1N=C2c3[nH]ncc3CN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)C2O1.
What is the InChIKey of 11-methyl-8-[4-(trifluoromethyl)phenyl]sulfonyl-10-oxa-3,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4-triene?
The InChIKey is HAOFXUGHLQNKPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N4O3S/c1-8-20-13-12-9(6-19-21-12)7-22(14(13)25-8)26(23,24)11-4-2-10(3-5-11)15(16,17)18/h2-6,8,14H,7H2,1H3,(H,19,21).
What are the key properties of 11-methyl-8-[4-(trifluoromethyl)phenyl]sulfonyl-10-oxa-3,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4-triene?
11-methyl-8-[4-(trifluoromethyl)phenyl]sulfonyl-10-oxa-3,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4-triene has a molecular weight of 386.36 g/mol, XLogP of 2.12, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-methyl-8-[4-(trifluoromethyl)phenyl]sulfonyl-10-oxa-3,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4-triene is sourced from PubChem (CID 67505115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).