2-(4-methylsulfonylphenyl)-3-(2-phenylethyl)-2H-1,3-benzothiazin-4-one

C23H21NO3S2 — CID 45273289

IUPAC2-(4-methylsulfonylphenyl)-3-(2-phenylethyl)-2H-1,3-benzothiazin-4-one
SMILESCS(=O)(=O)c1ccc(C2Sc3ccccc3C(=O)N2CCc2ccccc2)cc1
InChIInChI=1S/C23H21NO3S2/c1-29(26,27)19-13-11-18(12-14-19)23-24(16-15-17-7-3-2-4-8-17)22(25)20-9-5-6-10-21(20)28-23/h2-14,23H,15-16H2,1H3
InChIKeySQDQYYZHLUAFFO-UHFFFAOYSA-N
MW423.56 g/mol
LogP4.58
Rot. Bonds5

About 2-(4-methylsulfonylphenyl)-3-(2-phenylethyl)-2H-1,3-benzothiazin-4-one

2-(4-methylsulfonylphenyl)-3-(2-phenylethyl)-2H-1,3-benzothiazin-4-one (PubChem CID 45273289) has the molecular formula C23H21NO3S2 and a molecular weight of 423.56 g/mol. Its IUPAC name is 2-(4-methylsulfonylphenyl)-3-(2-phenylethyl)-2H-1,3-benzothiazin-4-one.

Molecular Properties

Compound Name2-(4-methylsulfonylphenyl)-3-(2-phenylethyl)-2H-1,3-benzothiazin-4-one
PubChem CID45273289
Molecular FormulaC23H21NO3S2
Molecular Weight423.56 g/mol
Exact Mass423.10
IUPAC Name2-(4-methylsulfonylphenyl)-3-(2-phenylethyl)-2H-1,3-benzothiazin-4-one
SMILESCS(=O)(=O)c1ccc(C2Sc3ccccc3C(=O)N2CCc2ccccc2)cc1
InChIInChI=1S/C23H21NO3S2/c1-29(26,27)19-13-11-18(12-14-19)23-24(16-15-17-7-3-2-4-8-17)22(25)20-9-5-6-10-21(20)28-23/h2-14,23H,15-16H2,1H3
InChIKeySQDQYYZHLUAFFO-UHFFFAOYSA-N
XLogP4.58
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylsulfonylphenyl)-3-(2-phenylethyl)-2H-1,3-benzothiazin-4-one?
The IUPAC name of 2-(4-methylsulfonylphenyl)-3-(2-phenylethyl)-2H-1,3-benzothiazin-4-one (CID 45273289) is 2-(4-methylsulfonylphenyl)-3-(2-phenylethyl)-2H-1,3-benzothiazin-4-one.
What is the SMILES notation for 2-(4-methylsulfonylphenyl)-3-(2-phenylethyl)-2H-1,3-benzothiazin-4-one?
The canonical SMILES for 2-(4-methylsulfonylphenyl)-3-(2-phenylethyl)-2H-1,3-benzothiazin-4-one is CS(=O)(=O)c1ccc(C2Sc3ccccc3C(=O)N2CCc2ccccc2)cc1.
What is the InChIKey of 2-(4-methylsulfonylphenyl)-3-(2-phenylethyl)-2H-1,3-benzothiazin-4-one?
The InChIKey is SQDQYYZHLUAFFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO3S2/c1-29(26,27)19-13-11-18(12-14-19)23-24(16-15-17-7-3-2-4-8-17)22(25)20-9-5-6-10-21(20)28-23/h2-14,23H,15-16H2,1H3.
What are the key properties of 2-(4-methylsulfonylphenyl)-3-(2-phenylethyl)-2H-1,3-benzothiazin-4-one?
2-(4-methylsulfonylphenyl)-3-(2-phenylethyl)-2H-1,3-benzothiazin-4-one has a molecular weight of 423.56 g/mol, XLogP of 4.58, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylsulfonylphenyl)-3-(2-phenylethyl)-2H-1,3-benzothiazin-4-one is sourced from PubChem (CID 45273289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).