(2R)-2-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzothiazine

C16H17NO2S2 — CID 96538065

IUPAC(2R)-2-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzothiazine
SMILESCc1ccc(S(=O)(=O)N2C[C@@H](C)Sc3ccccc32)cc1
InChIInChI=1S/C16H17NO2S2/c1-12-7-9-14(10-8-12)21(18,19)17-11-13(2)20-16-6-4-3-5-15(16)17/h3-10,13H,11H2,1-2H3/t13-/m1/s1
InChIKeyXZUMBONGXRCRMR-CYBMUJFWSA-N
MW319.45 g/mol
LogP3.68
Rot. Bonds2

About (2R)-2-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzothiazine

(2R)-2-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzothiazine (PubChem CID 96538065) has the molecular formula C16H17NO2S2 and a molecular weight of 319.45 g/mol. Its IUPAC name is (2R)-2-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzothiazine.

Molecular Properties

Compound Name(2R)-2-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzothiazine
PubChem CID96538065
Molecular FormulaC16H17NO2S2
Molecular Weight319.45 g/mol
Exact Mass319.07
IUPAC Name(2R)-2-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzothiazine
SMILESCc1ccc(S(=O)(=O)N2C[C@@H](C)Sc3ccccc32)cc1
InChIInChI=1S/C16H17NO2S2/c1-12-7-9-14(10-8-12)21(18,19)17-11-13(2)20-16-6-4-3-5-15(16)17/h3-10,13H,11H2,1-2H3/t13-/m1/s1
InChIKeyXZUMBONGXRCRMR-CYBMUJFWSA-N
XLogP3.68
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-methyl-4-(1-methylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzothiazine
CID 97054804
(4S,6R)-2,8-bis-(4-methylphenyl)sulfonyl-5-oxa-2,8-diazatricyclo[7.4.0.04,6]trideca-1(13),9,11-triene
CID 102589599
1-[6-[(2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 20969858
(3S)-3-(4-methylphenyl)sulfanyl-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole
CID 139092648
(3aR,9aR)-9-(4-methylphenyl)sulfonyl-2,3,3a,9a-tetrahydro-1H-cyclopenta[b][1,4]benzothiazine
CID 44598734
2-ethenyl-1,4-bis-(4-methylphenyl)sulfonyl-2,3-dihydroquinoxaline
CID 10790460
3-methoxy-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole
CID 71662647
(5aR,10aR)-11-(4-methylphenyl)sulfonyl-6,7,8,9,10,10a-hexahydro-5aH-cyclohepta[b][1,4]benzothiazine
CID 44597020
4-(4-methylphenyl)sulfonyl-2-phenyl-2,3-dihydro-1,4-benzoxazine
CID 86212473
3-[fluoro-(4-phenylphenyl)methyl]-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole
CID 154714054
methyl (2R)-1,4-bis-(4-methylphenyl)sulfonyl-2,3-dihydroquinoxaline-2-carboxylate
CID 134935183
(3S)-1-(4-methylphenyl)sulfonyl-3-phenyl-3,5-dihydro-2H-4,1-benzoxazepine
CID 139093557

Frequently Asked Questions

What is the IUPAC name of (2R)-2-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzothiazine?
The IUPAC name of (2R)-2-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzothiazine (CID 96538065) is (2R)-2-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzothiazine.
What is the SMILES notation for (2R)-2-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzothiazine?
The canonical SMILES for (2R)-2-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzothiazine is Cc1ccc(S(=O)(=O)N2C[C@@H](C)Sc3ccccc32)cc1.
What is the InChIKey of (2R)-2-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzothiazine?
The InChIKey is XZUMBONGXRCRMR-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H17NO2S2/c1-12-7-9-14(10-8-12)21(18,19)17-11-13(2)20-16-6-4-3-5-15(16)17/h3-10,13H,11H2,1-2H3/t13-/m1/s1.
What are the key properties of (2R)-2-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzothiazine?
(2R)-2-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzothiazine has a molecular weight of 319.45 g/mol, XLogP of 3.68, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzothiazine is sourced from PubChem (CID 96538065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).