4-butylsulfonyl-2,3-dihydro-1,4-benzothiazine

C12H17NO2S2 — CID 110713059

IUPAC4-butylsulfonyl-2,3-dihydro-1,4-benzothiazine
SMILESCCCCS(=O)(=O)N1CCSc2ccccc21
InChIInChI=1S/C12H17NO2S2/c1-2-3-10-17(14,15)13-8-9-16-12-7-5-4-6-11(12)13/h4-7H,2-3,8-10H2,1H3
InChIKeyIHMVICMVJCQMBE-UHFFFAOYSA-N
MW271.41 g/mol
LogP2.73
Rot. Bonds4

About 4-butylsulfonyl-2,3-dihydro-1,4-benzothiazine

4-butylsulfonyl-2,3-dihydro-1,4-benzothiazine (PubChem CID 110713059) has the molecular formula C12H17NO2S2 and a molecular weight of 271.41 g/mol. Its IUPAC name is 4-butylsulfonyl-2,3-dihydro-1,4-benzothiazine.

Molecular Properties

Compound Name4-butylsulfonyl-2,3-dihydro-1,4-benzothiazine
PubChem CID110713059
Molecular FormulaC12H17NO2S2
Molecular Weight271.41 g/mol
Exact Mass271.07
IUPAC Name4-butylsulfonyl-2,3-dihydro-1,4-benzothiazine
SMILESCCCCS(=O)(=O)N1CCSc2ccccc21
InChIInChI=1S/C12H17NO2S2/c1-2-3-10-17(14,15)13-8-9-16-12-7-5-4-6-11(12)13/h4-7H,2-3,8-10H2,1H3
InChIKeyIHMVICMVJCQMBE-UHFFFAOYSA-N
XLogP2.73
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.41
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-ethylsulfonyl-2,3-dihydro-1,4-benzothiazine
CID 64593320
4-(2-chloroethylsulfonyl)-2,3-dihydro-1,4-benzothiazine
CID 107650869
4-[(2-chlorophenyl)methylsulfonyl]-2,3-dihydro-1,4-benzothiazine
CID 110713072
1-butylsulfonyl-3,4-dihydro-2H-1-benzazepin-5-one
CID 114336701
1-butylsulfonyl-4-methyl-2,3-dihydroquinolin-4-ol
CID 110709649
4-(2,6-dichlorophenyl)sulfonyl-2,3-dihydro-1,4-benzothiazine
CID 112769096
2-(2,3-dihydro-1,4-benzothiazin-4-ylsulfonyl)-5-methylaniline
CID 61105637
3-(2,3-dihydro-1,4-benzothiazin-4-ylsulfonyl)-4-methylaniline
CID 61106378
4-butylsulfonyl-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene
CID 110663213
4-(1,2-dimethylimidazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzothiazine
CID 71971944
2-(2,3-dihydro-1,4-benzothiazin-4-ylsulfonyl)benzonitrile
CID 110713083
ethyl 3-[(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)sulfonyl]propanoate
CID 61459201

Frequently Asked Questions

What is the IUPAC name of 4-butylsulfonyl-2,3-dihydro-1,4-benzothiazine?
The IUPAC name of 4-butylsulfonyl-2,3-dihydro-1,4-benzothiazine (CID 110713059) is 4-butylsulfonyl-2,3-dihydro-1,4-benzothiazine.
What is the SMILES notation for 4-butylsulfonyl-2,3-dihydro-1,4-benzothiazine?
The canonical SMILES for 4-butylsulfonyl-2,3-dihydro-1,4-benzothiazine is CCCCS(=O)(=O)N1CCSc2ccccc21.
What is the InChIKey of 4-butylsulfonyl-2,3-dihydro-1,4-benzothiazine?
The InChIKey is IHMVICMVJCQMBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2S2/c1-2-3-10-17(14,15)13-8-9-16-12-7-5-4-6-11(12)13/h4-7H,2-3,8-10H2,1H3.
What are the key properties of 4-butylsulfonyl-2,3-dihydro-1,4-benzothiazine?
4-butylsulfonyl-2,3-dihydro-1,4-benzothiazine has a molecular weight of 271.41 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butylsulfonyl-2,3-dihydro-1,4-benzothiazine is sourced from PubChem (CID 110713059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).