(5S,6R)-5,6-dimethyl-9λ6-thia-2,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-triene 9,9-dioxide

C12H17N3O2S — CID 146399863

IUPAC(5S,6R)-5,6-dimethyl-9λ6-thia-2,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-triene 9,9-dioxide
SMILESC[C@H]1CCN2c3ncccc3S(=O)(=O)NC[C@@]12C
InChIInChI=1S/C12H17N3O2S/c1-9-5-7-15-11-10(4-3-6-13-11)18(16,17)14-8-12(9,15)2/h3-4,6,9,14H,5,7-8H2,1-2H3/t9-,12-/m0/s1
InChIKeyCXLWHNDVHLVNCA-CABZTGNLSA-N
MW267.35 g/mol
LogP0.98
Rot. Bonds

About (5S,6R)-5,6-dimethyl-9λ6-thia-2,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-triene 9,9-dioxide

(5S,6R)-5,6-dimethyl-9λ6-thia-2,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-triene 9,9-dioxide (PubChem CID 146399863) has the molecular formula C12H17N3O2S and a molecular weight of 267.35 g/mol. Its IUPAC name is (5S,6R)-5,6-dimethyl-9λ6-thia-2,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-triene 9,9-dioxide.

Molecular Properties

Compound Name(5S,6R)-5,6-dimethyl-9λ6-thia-2,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-triene 9,9-dioxide
PubChem CID146399863
Molecular FormulaC12H17N3O2S
Molecular Weight267.35 g/mol
Exact Mass267.10
IUPAC Name(5S,6R)-5,6-dimethyl-9λ6-thia-2,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-triene 9,9-dioxide
SMILESC[C@H]1CCN2c3ncccc3S(=O)(=O)NC[C@@]12C
InChIInChI=1S/C12H17N3O2S/c1-9-5-7-15-11-10(4-3-6-13-11)18(16,17)14-8-12(9,15)2/h3-4,6,9,14H,5,7-8H2,1-2H3/t9-,12-/m0/s1
InChIKeyCXLWHNDVHLVNCA-CABZTGNLSA-N
XLogP0.98
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (5S,6R)-5,6-dimethyl-9λ6-thia-2,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-triene 9,9-dioxide 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

8λ6-thia-2,7,13-triazatricyclo[7.4.0.02,5]trideca-1(9),10,12-triene 8,8-dioxide
CID 146372466
4-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,4,5]oxathiazepine 1,1-dioxide
CID 122653203
4-propan-2-yl-2,3-dihydropyrido[3,2-b][1,4]thiazine 1,1-dioxide
CID 155096370
tert-butyl 1,1-dioxospiro[2,3-dihydropyrido[2,3-b][1,4,5]oxathiazepine-4,3'-azetidine]-1'-carboxylate
CID 146399881
3-methoxy-2-(4-methylpiperidin-1-yl)pyridine
CID 155975394
(2S)-2-methyl-1,2,4,5-tetrahydropyrido[2,3-e][1,4]diazepin-3-one
CID 59277595
N-[[6-(3-methylbutoxy)-2-pyridinyl]sulfonyl]-2-(2,2,3-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide
CID 175514887
[2-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-3-pyridinyl]-pyrrolidin-1-ylmethanone
CID 72918907
N-[[6-(4-fluoropiperidin-1-yl)-2-pyridinyl]sulfonyl]-2-(2,2,3-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide
CID 175515771
2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carbaldehyde
CID 154406090
1-[2-(4-hydroxy-3,3-dimethylpiperidin-1-yl)-3-pyridinyl]ethanone
CID 112747183
4-[3-(1-hydroxyethyl)-2-pyridinyl]-3,3-dimethylpiperazin-2-one
CID 114056090

Frequently Asked Questions

What is the IUPAC name of (5S,6R)-5,6-dimethyl-9λ6-thia-2,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-triene 9,9-dioxide?
The IUPAC name of (5S,6R)-5,6-dimethyl-9λ6-thia-2,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-triene 9,9-dioxide (CID 146399863) is (5S,6R)-5,6-dimethyl-9λ6-thia-2,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-triene 9,9-dioxide.
What is the SMILES notation for (5S,6R)-5,6-dimethyl-9λ6-thia-2,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-triene 9,9-dioxide?
The canonical SMILES for (5S,6R)-5,6-dimethyl-9λ6-thia-2,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-triene 9,9-dioxide is C[C@H]1CCN2c3ncccc3S(=O)(=O)NC[C@@]12C.
What is the InChIKey of (5S,6R)-5,6-dimethyl-9λ6-thia-2,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-triene 9,9-dioxide?
The InChIKey is CXLWHNDVHLVNCA-CABZTGNLSA-N. The full InChI is InChI=1S/C12H17N3O2S/c1-9-5-7-15-11-10(4-3-6-13-11)18(16,17)14-8-12(9,15)2/h3-4,6,9,14H,5,7-8H2,1-2H3/t9-,12-/m0/s1.
What are the key properties of (5S,6R)-5,6-dimethyl-9λ6-thia-2,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-triene 9,9-dioxide?
(5S,6R)-5,6-dimethyl-9λ6-thia-2,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-triene 9,9-dioxide has a molecular weight of 267.35 g/mol, XLogP of 0.98, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6R)-5,6-dimethyl-9λ6-thia-2,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-triene 9,9-dioxide is sourced from PubChem (CID 146399863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).