2-(2,3-dihydro-1,4-benzothiazin-4-ylsulfonyl)benzonitrile

C15H12N2O2S2 — CID 110713083

IUPAC2-(2,3-dihydro-1,4-benzothiazin-4-ylsulfonyl)benzonitrile
SMILESN#Cc1ccccc1S(=O)(=O)N1CCSc2ccccc21
InChIInChI=1S/C15H12N2O2S2/c16-11-12-5-1-4-8-15(12)21(18,19)17-9-10-20-14-7-3-2-6-13(14)17/h1-8H,9-10H2
InChIKeyXCYASLZJDFOUHP-UHFFFAOYSA-N
MW316.41 g/mol
LogP2.86
Rot. Bonds2

About 2-(2,3-dihydro-1,4-benzothiazin-4-ylsulfonyl)benzonitrile

2-(2,3-dihydro-1,4-benzothiazin-4-ylsulfonyl)benzonitrile (PubChem CID 110713083) has the molecular formula C15H12N2O2S2 and a molecular weight of 316.41 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzothiazin-4-ylsulfonyl)benzonitrile.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzothiazin-4-ylsulfonyl)benzonitrile
PubChem CID110713083
Molecular FormulaC15H12N2O2S2
Molecular Weight316.41 g/mol
Exact Mass316.03
IUPAC Name2-(2,3-dihydro-1,4-benzothiazin-4-ylsulfonyl)benzonitrile
SMILESN#Cc1ccccc1S(=O)(=O)N1CCSc2ccccc21
InChIInChI=1S/C15H12N2O2S2/c16-11-12-5-1-4-8-15(12)21(18,19)17-9-10-20-14-7-3-2-6-13(14)17/h1-8H,9-10H2
InChIKeyXCYASLZJDFOUHP-UHFFFAOYSA-N
XLogP2.86
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.41
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzothiazin-4-ylsulfonyl)benzonitrile?
The IUPAC name of 2-(2,3-dihydro-1,4-benzothiazin-4-ylsulfonyl)benzonitrile (CID 110713083) is 2-(2,3-dihydro-1,4-benzothiazin-4-ylsulfonyl)benzonitrile.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzothiazin-4-ylsulfonyl)benzonitrile?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzothiazin-4-ylsulfonyl)benzonitrile is N#Cc1ccccc1S(=O)(=O)N1CCSc2ccccc21.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzothiazin-4-ylsulfonyl)benzonitrile?
The InChIKey is XCYASLZJDFOUHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O2S2/c16-11-12-5-1-4-8-15(12)21(18,19)17-9-10-20-14-7-3-2-6-13(14)17/h1-8H,9-10H2.
What are the key properties of 2-(2,3-dihydro-1,4-benzothiazin-4-ylsulfonyl)benzonitrile?
2-(2,3-dihydro-1,4-benzothiazin-4-ylsulfonyl)benzonitrile has a molecular weight of 316.41 g/mol, XLogP of 2.86, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzothiazin-4-ylsulfonyl)benzonitrile is sourced from PubChem (CID 110713083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).