6-[[(2S,3S)-2,3-dimethyl-2,3-dihydro-1,4-benzothiazin-4-yl]sulfonyl]-3,4-dihydro-1H-quinolin-2-one

C19H20N2O3S2 — CID 96541833

IUPAC6-[[(2S,3S)-2,3-dimethyl-2,3-dihydro-1,4-benzothiazin-4-yl]sulfonyl]-3,4-dihydro-1H-quinolin-2-one
SMILESC[C@@H]1Sc2ccccc2N(S(=O)(=O)c2ccc3c(c2)CCC(=O)N3)[C@H]1C
InChIInChI=1S/C19H20N2O3S2/c1-12-13(2)25-18-6-4-3-5-17(18)21(12)26(23,24)15-8-9-16-14(11-15)7-10-19(22)20-16/h3-6,8-9,11-13H,7,10H2,1-2H3,(H,20,22)/t12-,13-/m0/s1
InChIKeyOKTOOHYSOLGZFO-STQMWFEESA-N
MW388.51 g/mol
LogP3.65
Rot. Bonds2

About 6-[[(2S,3S)-2,3-dimethyl-2,3-dihydro-1,4-benzothiazin-4-yl]sulfonyl]-3,4-dihydro-1H-quinolin-2-one

6-[[(2S,3S)-2,3-dimethyl-2,3-dihydro-1,4-benzothiazin-4-yl]sulfonyl]-3,4-dihydro-1H-quinolin-2-one (PubChem CID 96541833) has the molecular formula C19H20N2O3S2 and a molecular weight of 388.51 g/mol. Its IUPAC name is 6-[[(2S,3S)-2,3-dimethyl-2,3-dihydro-1,4-benzothiazin-4-yl]sulfonyl]-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name6-[[(2S,3S)-2,3-dimethyl-2,3-dihydro-1,4-benzothiazin-4-yl]sulfonyl]-3,4-dihydro-1H-quinolin-2-one
PubChem CID96541833
Molecular FormulaC19H20N2O3S2
Molecular Weight388.51 g/mol
Exact Mass388.09
IUPAC Name6-[[(2S,3S)-2,3-dimethyl-2,3-dihydro-1,4-benzothiazin-4-yl]sulfonyl]-3,4-dihydro-1H-quinolin-2-one
SMILESC[C@@H]1Sc2ccccc2N(S(=O)(=O)c2ccc3c(c2)CCC(=O)N3)[C@H]1C
InChIInChI=1S/C19H20N2O3S2/c1-12-13(2)25-18-6-4-3-5-17(18)21(12)26(23,24)15-8-9-16-14(11-15)7-10-19(22)20-16/h3-6,8-9,11-13H,7,10H2,1-2H3,(H,20,22)/t12-,13-/m0/s1
InChIKeyOKTOOHYSOLGZFO-STQMWFEESA-N
XLogP3.65
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6-[[(2S,3S)-2,3-dimethyl-2,3-dihydro-1,4-benzothiazin-4-yl]sulfonyl]-3,4-dihydro-1H-quinolin-2-one with MolForge

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Launch Full Analysis

Related Compounds

6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-3,4-dihydro-1H-quinolin-2-one
CID 7012461
6-(4-methylpiperidin-1-yl)sulfonyl-3,4-dihydro-1H-quinolin-2-one
CID 3648361
5-[[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-1,3-dihydroindol-2-one
CID 9184637
6-(4-ethylpiperazin-1-yl)sulfonyl-3,4-dihydro-1H-quinolin-2-one
CID 8512292
6-[(3S,4S)-3-hydroxy-4-methyl-3-propan-2-ylpyrrolidin-1-yl]sulfonyl-3,4-dihydro-1H-quinolin-2-one
CID 133130922
6-(4-benzoylpiperidin-1-yl)sulfonyl-3,4-dihydro-1H-quinolin-2-one
CID 55488624
6-[[(8R)-2-cyclopropyl-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]sulfonyl]-3,4-dihydro-1H-quinolin-2-one
CID 165423740
6-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]sulfonyl-3,4-dihydro-1H-quinolin-2-one
CID 18133809
7-[(2S)-2-methylpiperidin-1-yl]sulfonyl-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 94602506
2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfonyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one
CID 50968398
N-[(2S)-butan-2-yl]-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide
CID 41098440
6-(4-propanoylpiperazin-1-yl)sulfonyl-3,4-dihydro-1H-quinolin-2-one
CID 110817203

Frequently Asked Questions

What is the IUPAC name of 6-[[(2S,3S)-2,3-dimethyl-2,3-dihydro-1,4-benzothiazin-4-yl]sulfonyl]-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of 6-[[(2S,3S)-2,3-dimethyl-2,3-dihydro-1,4-benzothiazin-4-yl]sulfonyl]-3,4-dihydro-1H-quinolin-2-one (CID 96541833) is 6-[[(2S,3S)-2,3-dimethyl-2,3-dihydro-1,4-benzothiazin-4-yl]sulfonyl]-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for 6-[[(2S,3S)-2,3-dimethyl-2,3-dihydro-1,4-benzothiazin-4-yl]sulfonyl]-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for 6-[[(2S,3S)-2,3-dimethyl-2,3-dihydro-1,4-benzothiazin-4-yl]sulfonyl]-3,4-dihydro-1H-quinolin-2-one is C[C@@H]1Sc2ccccc2N(S(=O)(=O)c2ccc3c(c2)CCC(=O)N3)[C@H]1C.
What is the InChIKey of 6-[[(2S,3S)-2,3-dimethyl-2,3-dihydro-1,4-benzothiazin-4-yl]sulfonyl]-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is OKTOOHYSOLGZFO-STQMWFEESA-N. The full InChI is InChI=1S/C19H20N2O3S2/c1-12-13(2)25-18-6-4-3-5-17(18)21(12)26(23,24)15-8-9-16-14(11-15)7-10-19(22)20-16/h3-6,8-9,11-13H,7,10H2,1-2H3,(H,20,22)/t12-,13-/m0/s1.
What are the key properties of 6-[[(2S,3S)-2,3-dimethyl-2,3-dihydro-1,4-benzothiazin-4-yl]sulfonyl]-3,4-dihydro-1H-quinolin-2-one?
6-[[(2S,3S)-2,3-dimethyl-2,3-dihydro-1,4-benzothiazin-4-yl]sulfonyl]-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 388.51 g/mol, XLogP of 3.65, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(2S,3S)-2,3-dimethyl-2,3-dihydro-1,4-benzothiazin-4-yl]sulfonyl]-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 96541833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).