6-[(2,6-dichlorophenyl)methylsulfonyl]-4H-1,4-benzothiazin-3-one

C15H11Cl2NO3S2 — CID 90074925

IUPAC6-[(2,6-dichlorophenyl)methylsulfonyl]-4H-1,4-benzothiazin-3-one
SMILESO=C1CSc2ccc(S(=O)(=O)Cc3c(Cl)cccc3Cl)cc2N1
InChIInChI=1S/C15H11Cl2NO3S2/c16-11-2-1-3-12(17)10(11)8-23(20,21)9-4-5-14-13(6-9)18-15(19)7-22-14/h1-6H,7-8H2,(H,18,19)
InChIKeyYLOAVHDOJOWKGG-UHFFFAOYSA-N
MW388.30 g/mol
LogP4.01
Rot. Bonds3

About 6-[(2,6-dichlorophenyl)methylsulfonyl]-4H-1,4-benzothiazin-3-one

6-[(2,6-dichlorophenyl)methylsulfonyl]-4H-1,4-benzothiazin-3-one (PubChem CID 90074925) has the molecular formula C15H11Cl2NO3S2 and a molecular weight of 388.30 g/mol. Its IUPAC name is 6-[(2,6-dichlorophenyl)methylsulfonyl]-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name6-[(2,6-dichlorophenyl)methylsulfonyl]-4H-1,4-benzothiazin-3-one
PubChem CID90074925
Molecular FormulaC15H11Cl2NO3S2
Molecular Weight388.30 g/mol
Exact Mass386.96
IUPAC Name6-[(2,6-dichlorophenyl)methylsulfonyl]-4H-1,4-benzothiazin-3-one
SMILESO=C1CSc2ccc(S(=O)(=O)Cc3c(Cl)cccc3Cl)cc2N1
InChIInChI=1S/C15H11Cl2NO3S2/c16-11-2-1-3-12(17)10(11)8-23(20,21)9-4-5-14-13(6-9)18-15(19)7-22-14/h1-6H,7-8H2,(H,18,19)
InChIKeyYLOAVHDOJOWKGG-UHFFFAOYSA-N
XLogP4.01
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.30
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[(2,6-dichlorophenyl)methylsulfonyl]-4H-1,4-benzothiazin-3-one?
The IUPAC name of 6-[(2,6-dichlorophenyl)methylsulfonyl]-4H-1,4-benzothiazin-3-one (CID 90074925) is 6-[(2,6-dichlorophenyl)methylsulfonyl]-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for 6-[(2,6-dichlorophenyl)methylsulfonyl]-4H-1,4-benzothiazin-3-one?
The canonical SMILES for 6-[(2,6-dichlorophenyl)methylsulfonyl]-4H-1,4-benzothiazin-3-one is O=C1CSc2ccc(S(=O)(=O)Cc3c(Cl)cccc3Cl)cc2N1.
What is the InChIKey of 6-[(2,6-dichlorophenyl)methylsulfonyl]-4H-1,4-benzothiazin-3-one?
The InChIKey is YLOAVHDOJOWKGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Cl2NO3S2/c16-11-2-1-3-12(17)10(11)8-23(20,21)9-4-5-14-13(6-9)18-15(19)7-22-14/h1-6H,7-8H2,(H,18,19).
What are the key properties of 6-[(2,6-dichlorophenyl)methylsulfonyl]-4H-1,4-benzothiazin-3-one?
6-[(2,6-dichlorophenyl)methylsulfonyl]-4H-1,4-benzothiazin-3-one has a molecular weight of 388.30 g/mol, XLogP of 4.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2,6-dichlorophenyl)methylsulfonyl]-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 90074925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).