(4R)-6-methoxy-4-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-1λ6,2-benzothiazine 1,1-dioxide

C11H12F3NO3S — CID 155089073

IUPAC(4R)-6-methoxy-4-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-1λ6,2-benzothiazine 1,1-dioxide
SMILESCOc1ccc2c(c1)[C@@H](CC(F)(F)F)CNS2(=O)=O
InChIInChI=1S/C11H12F3NO3S/c1-18-8-2-3-10-9(4-8)7(5-11(12,13)14)6-15-19(10,16)17/h2-4,7,15H,5-6H2,1H3/t7-/m0/s1
InChIKeyNSQYCJRQZNADML-ZETCQYMHSA-N
MW295.28 g/mol
LogP2.02
Rot. Bonds2

About (4R)-6-methoxy-4-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-1λ6,2-benzothiazine 1,1-dioxide

(4R)-6-methoxy-4-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-1λ6,2-benzothiazine 1,1-dioxide (PubChem CID 155089073) has the molecular formula C11H12F3NO3S and a molecular weight of 295.28 g/mol. Its IUPAC name is (4R)-6-methoxy-4-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-1λ6,2-benzothiazine 1,1-dioxide.

Molecular Properties

Compound Name(4R)-6-methoxy-4-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-1λ6,2-benzothiazine 1,1-dioxide
PubChem CID155089073
Molecular FormulaC11H12F3NO3S
Molecular Weight295.28 g/mol
Exact Mass295.05
IUPAC Name(4R)-6-methoxy-4-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-1λ6,2-benzothiazine 1,1-dioxide
SMILESCOc1ccc2c(c1)[C@@H](CC(F)(F)F)CNS2(=O)=O
InChIInChI=1S/C11H12F3NO3S/c1-18-8-2-3-10-9(4-8)7(5-11(12,13)14)6-15-19(10,16)17/h2-4,7,15H,5-6H2,1H3/t7-/m0/s1
InChIKeyNSQYCJRQZNADML-ZETCQYMHSA-N
XLogP2.02
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.28
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4R)-6-methoxy-4-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-1λ6,2-benzothiazine 1,1-dioxide with MolForge

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Related Compounds

5-methoxy-3-(2,2,2-trifluoroethyl)-2,3-dihydro-1-benzofuran
CID 134850979
1-(5-methoxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-2-methylpropan-2-ol
CID 117202372
3-(2,2-dimethylpropyl)-5-methoxy-2,3-dihydro-1H-indole
CID 106985791
5-methoxy-3-(piperazin-1-ylmethyl)-2,3-dihydro-1-benzothiophene 1,1-dioxide
CID 117202376
diethyl 6-methoxy-4-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate
CID 102097123
2-(5-methoxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)propan-2-ol
CID 117202370
1-[(2R,3R)-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-2,3,4,5-tetrahydro-1λ6,4-benzothiazepin-2-yl]-4,4,4-trifluorobutan-2-ol
CID 57016378
2-ethyl-5-methoxy-N-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine
CID 64661442
2-ethyl-6-methoxy-3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide
CID 84630075
6-iodo-4-methyl-3,4-dihydro-2H-1λ6,2-benzothiazine 1,1-dioxide
CID 102173724
(3R)-5-methoxy-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-2,3-dihydro-1-benzothiophene 1,1-dioxide
CID 178102581
(3S)-5-methoxy-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-2,3-dihydro-1-benzothiophene 1,1-dioxide
CID 178102736

Frequently Asked Questions

What is the IUPAC name of (4R)-6-methoxy-4-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-1λ6,2-benzothiazine 1,1-dioxide?
The IUPAC name of (4R)-6-methoxy-4-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-1λ6,2-benzothiazine 1,1-dioxide (CID 155089073) is (4R)-6-methoxy-4-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-1λ6,2-benzothiazine 1,1-dioxide.
What is the SMILES notation for (4R)-6-methoxy-4-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-1λ6,2-benzothiazine 1,1-dioxide?
The canonical SMILES for (4R)-6-methoxy-4-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-1λ6,2-benzothiazine 1,1-dioxide is COc1ccc2c(c1)[C@@H](CC(F)(F)F)CNS2(=O)=O.
What is the InChIKey of (4R)-6-methoxy-4-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-1λ6,2-benzothiazine 1,1-dioxide?
The InChIKey is NSQYCJRQZNADML-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H12F3NO3S/c1-18-8-2-3-10-9(4-8)7(5-11(12,13)14)6-15-19(10,16)17/h2-4,7,15H,5-6H2,1H3/t7-/m0/s1.
What are the key properties of (4R)-6-methoxy-4-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-1λ6,2-benzothiazine 1,1-dioxide?
(4R)-6-methoxy-4-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-1λ6,2-benzothiazine 1,1-dioxide has a molecular weight of 295.28 g/mol, XLogP of 2.02, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-6-methoxy-4-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-1λ6,2-benzothiazine 1,1-dioxide is sourced from PubChem (CID 155089073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).