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

C16H17NO2S2 — CID 141323063

IUPAC7-methyl-2-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-1,4-benzothiazine
SMILESCc1ccc(S(=O)(=O)C2CNc3ccc(C)cc3S2)cc1
InChIInChI=1S/C16H17NO2S2/c1-11-3-6-13(7-4-11)21(18,19)16-10-17-14-8-5-12(2)9-15(14)20-16/h3-9,16-17H,10H2,1-2H3
InChIKeyVAHHNPXSSLXSLE-UHFFFAOYSA-N
MW319.45 g/mol
LogP3.62
Rot. Bonds2

About 7-methyl-2-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-1,4-benzothiazine

7-methyl-2-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-1,4-benzothiazine (PubChem CID 141323063) has the molecular formula C16H17NO2S2 and a molecular weight of 319.45 g/mol. Its IUPAC name is 7-methyl-2-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-1,4-benzothiazine.

Molecular Properties

Compound Name7-methyl-2-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-1,4-benzothiazine
PubChem CID141323063
Molecular FormulaC16H17NO2S2
Molecular Weight319.45 g/mol
Exact Mass319.07
IUPAC Name7-methyl-2-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-1,4-benzothiazine
SMILESCc1ccc(S(=O)(=O)C2CNc3ccc(C)cc3S2)cc1
InChIInChI=1S/C16H17NO2S2/c1-11-3-6-13(7-4-11)21(18,19)16-10-17-14-8-5-12(2)9-15(14)20-16/h3-9,16-17H,10H2,1-2H3
InChIKeyVAHHNPXSSLXSLE-UHFFFAOYSA-N
XLogP3.62
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-2-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-1,4-benzothiazine?
The IUPAC name of 7-methyl-2-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-1,4-benzothiazine (CID 141323063) is 7-methyl-2-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-1,4-benzothiazine.
What is the SMILES notation for 7-methyl-2-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-1,4-benzothiazine?
The canonical SMILES for 7-methyl-2-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-1,4-benzothiazine is Cc1ccc(S(=O)(=O)C2CNc3ccc(C)cc3S2)cc1.
What is the InChIKey of 7-methyl-2-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-1,4-benzothiazine?
The InChIKey is VAHHNPXSSLXSLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO2S2/c1-11-3-6-13(7-4-11)21(18,19)16-10-17-14-8-5-12(2)9-15(14)20-16/h3-9,16-17H,10H2,1-2H3.
What are the key properties of 7-methyl-2-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-1,4-benzothiazine?
7-methyl-2-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-1,4-benzothiazine has a molecular weight of 319.45 g/mol, XLogP of 3.62, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-2-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-1,4-benzothiazine is sourced from PubChem (CID 141323063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).