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

C15H16N2O2S2 — CID 61106378

IUPAC3-(2,3-dihydro-1,4-benzothiazin-4-ylsulfonyl)-4-methylaniline
SMILESCc1ccc(N)cc1S(=O)(=O)N1CCSc2ccccc21
InChIInChI=1S/C15H16N2O2S2/c1-11-6-7-12(16)10-15(11)21(18,19)17-8-9-20-14-5-3-2-4-13(14)17/h2-7,10H,8-9,16H2,1H3
InChIKeyIAQMFHCUPCWPLP-UHFFFAOYSA-N
MW320.44 g/mol
LogP2.88
Rot. Bonds2

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

3-(2,3-dihydro-1,4-benzothiazin-4-ylsulfonyl)-4-methylaniline (PubChem CID 61106378) has the molecular formula C15H16N2O2S2 and a molecular weight of 320.44 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzothiazin-4-ylsulfonyl)-4-methylaniline.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzothiazin-4-ylsulfonyl)-4-methylaniline
PubChem CID61106378
Molecular FormulaC15H16N2O2S2
Molecular Weight320.44 g/mol
Exact Mass320.07
IUPAC Name3-(2,3-dihydro-1,4-benzothiazin-4-ylsulfonyl)-4-methylaniline
SMILESCc1ccc(N)cc1S(=O)(=O)N1CCSc2ccccc21
InChIInChI=1S/C15H16N2O2S2/c1-11-6-7-12(16)10-15(11)21(18,19)17-8-9-20-14-5-3-2-4-13(14)17/h2-7,10H,8-9,16H2,1H3
InChIKeyIAQMFHCUPCWPLP-UHFFFAOYSA-N
XLogP2.88
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1,4-benzothiazin-4-ylsulfonyl)-4-methylaniline?
The IUPAC name of 3-(2,3-dihydro-1,4-benzothiazin-4-ylsulfonyl)-4-methylaniline (CID 61106378) is 3-(2,3-dihydro-1,4-benzothiazin-4-ylsulfonyl)-4-methylaniline.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzothiazin-4-ylsulfonyl)-4-methylaniline?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzothiazin-4-ylsulfonyl)-4-methylaniline is Cc1ccc(N)cc1S(=O)(=O)N1CCSc2ccccc21.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzothiazin-4-ylsulfonyl)-4-methylaniline?
The InChIKey is IAQMFHCUPCWPLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2S2/c1-11-6-7-12(16)10-15(11)21(18,19)17-8-9-20-14-5-3-2-4-13(14)17/h2-7,10H,8-9,16H2,1H3.
What are the key properties of 3-(2,3-dihydro-1,4-benzothiazin-4-ylsulfonyl)-4-methylaniline?
3-(2,3-dihydro-1,4-benzothiazin-4-ylsulfonyl)-4-methylaniline has a molecular weight of 320.44 g/mol, XLogP of 2.88, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1,4-benzothiazin-4-ylsulfonyl)-4-methylaniline is sourced from PubChem (CID 61106378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).