(3R,4R)-2-benzyl-4,6-dimethyl-3-phenyl-3,4-dihydro-1λ6,2-benzothiazine 1,1-dioxide

C23H23NO2S — CID 166440237

IUPAC(3R,4R)-2-benzyl-4,6-dimethyl-3-phenyl-3,4-dihydro-1λ6,2-benzothiazine 1,1-dioxide
SMILESCc1ccc2c(c1)[C@@H](C)[C@H](c1ccccc1)N(Cc1ccccc1)S2(=O)=O
InChIInChI=1S/C23H23NO2S/c1-17-13-14-22-21(15-17)18(2)23(20-11-7-4-8-12-20)24(27(22,25)26)16-19-9-5-3-6-10-19/h3-15,18,23H,16H2,1-2H3/t18-,23-/m1/s1
InChIKeyOOOIWHJEDBAPGR-WZONZLPQSA-N
MW377.51 g/mol
LogP5.04
Rot. Bonds3

About (3R,4R)-2-benzyl-4,6-dimethyl-3-phenyl-3,4-dihydro-1λ6,2-benzothiazine 1,1-dioxide

(3R,4R)-2-benzyl-4,6-dimethyl-3-phenyl-3,4-dihydro-1λ6,2-benzothiazine 1,1-dioxide (PubChem CID 166440237) has the molecular formula C23H23NO2S and a molecular weight of 377.51 g/mol. Its IUPAC name is (3R,4R)-2-benzyl-4,6-dimethyl-3-phenyl-3,4-dihydro-1λ6,2-benzothiazine 1,1-dioxide.

Molecular Properties

Compound Name(3R,4R)-2-benzyl-4,6-dimethyl-3-phenyl-3,4-dihydro-1λ6,2-benzothiazine 1,1-dioxide
PubChem CID166440237
Molecular FormulaC23H23NO2S
Molecular Weight377.51 g/mol
Exact Mass377.14
IUPAC Name(3R,4R)-2-benzyl-4,6-dimethyl-3-phenyl-3,4-dihydro-1λ6,2-benzothiazine 1,1-dioxide
SMILESCc1ccc2c(c1)[C@@H](C)[C@H](c1ccccc1)N(Cc1ccccc1)S2(=O)=O
InChIInChI=1S/C23H23NO2S/c1-17-13-14-22-21(15-17)18(2)23(20-11-7-4-8-12-20)24(27(22,25)26)16-19-9-5-3-6-10-19/h3-15,18,23H,16H2,1-2H3/t18-,23-/m1/s1
InChIKeyOOOIWHJEDBAPGR-WZONZLPQSA-N
XLogP5.04
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.51
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-2-benzyl-4,6-dimethyl-3-phenyl-3,4-dihydro-1λ6,2-benzothiazine 1,1-dioxide?
The IUPAC name of (3R,4R)-2-benzyl-4,6-dimethyl-3-phenyl-3,4-dihydro-1λ6,2-benzothiazine 1,1-dioxide (CID 166440237) is (3R,4R)-2-benzyl-4,6-dimethyl-3-phenyl-3,4-dihydro-1λ6,2-benzothiazine 1,1-dioxide.
What is the SMILES notation for (3R,4R)-2-benzyl-4,6-dimethyl-3-phenyl-3,4-dihydro-1λ6,2-benzothiazine 1,1-dioxide?
The canonical SMILES for (3R,4R)-2-benzyl-4,6-dimethyl-3-phenyl-3,4-dihydro-1λ6,2-benzothiazine 1,1-dioxide is Cc1ccc2c(c1)[C@@H](C)[C@H](c1ccccc1)N(Cc1ccccc1)S2(=O)=O.
What is the InChIKey of (3R,4R)-2-benzyl-4,6-dimethyl-3-phenyl-3,4-dihydro-1λ6,2-benzothiazine 1,1-dioxide?
The InChIKey is OOOIWHJEDBAPGR-WZONZLPQSA-N. The full InChI is InChI=1S/C23H23NO2S/c1-17-13-14-22-21(15-17)18(2)23(20-11-7-4-8-12-20)24(27(22,25)26)16-19-9-5-3-6-10-19/h3-15,18,23H,16H2,1-2H3/t18-,23-/m1/s1.
What are the key properties of (3R,4R)-2-benzyl-4,6-dimethyl-3-phenyl-3,4-dihydro-1λ6,2-benzothiazine 1,1-dioxide?
(3R,4R)-2-benzyl-4,6-dimethyl-3-phenyl-3,4-dihydro-1λ6,2-benzothiazine 1,1-dioxide has a molecular weight of 377.51 g/mol, XLogP of 5.04, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-2-benzyl-4,6-dimethyl-3-phenyl-3,4-dihydro-1λ6,2-benzothiazine 1,1-dioxide is sourced from PubChem (CID 166440237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).