4-[2-(trifluoromethoxy)phenyl]sulfonyl-2,3-dihydro-1,4-benzothiazine

C15H12F3NO3S2 — CID 112808751

IUPAC4-[2-(trifluoromethoxy)phenyl]sulfonyl-2,3-dihydro-1,4-benzothiazine
SMILESO=S(=O)(c1ccccc1OC(F)(F)F)N1CCSc2ccccc21
InChIInChI=1S/C15H12F3NO3S2/c16-15(17,18)22-12-6-2-4-8-14(12)24(20,21)19-9-10-23-13-7-3-1-5-11(13)19/h1-8H,9-10H2
InChIKeyYRPCUKPCIQNUFW-UHFFFAOYSA-N
MW375.39 g/mol
LogP3.89
Rot. Bonds3

About 4-[2-(trifluoromethoxy)phenyl]sulfonyl-2,3-dihydro-1,4-benzothiazine

4-[2-(trifluoromethoxy)phenyl]sulfonyl-2,3-dihydro-1,4-benzothiazine (PubChem CID 112808751) has the molecular formula C15H12F3NO3S2 and a molecular weight of 375.39 g/mol. Its IUPAC name is 4-[2-(trifluoromethoxy)phenyl]sulfonyl-2,3-dihydro-1,4-benzothiazine.

Molecular Properties

Compound Name4-[2-(trifluoromethoxy)phenyl]sulfonyl-2,3-dihydro-1,4-benzothiazine
PubChem CID112808751
Molecular FormulaC15H12F3NO3S2
Molecular Weight375.39 g/mol
Exact Mass375.02
IUPAC Name4-[2-(trifluoromethoxy)phenyl]sulfonyl-2,3-dihydro-1,4-benzothiazine
SMILESO=S(=O)(c1ccccc1OC(F)(F)F)N1CCSc2ccccc21
InChIInChI=1S/C15H12F3NO3S2/c16-15(17,18)22-12-6-2-4-8-14(12)24(20,21)19-9-10-23-13-7-3-1-5-11(13)19/h1-8H,9-10H2
InChIKeyYRPCUKPCIQNUFW-UHFFFAOYSA-N
XLogP3.89
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.39
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(trifluoromethoxy)phenyl]sulfonyl-3,4-dihydro-2H-quinoline
CID 3483007
2-(2,3-dihydro-1,4-benzothiazin-4-ylsulfonyl)benzonitrile
CID 110713083
2-(2,3-dihydro-1,4-benzothiazin-4-ylsulfonyl)-5-methylaniline
CID 61105637
1-(2,4-dimethylphenyl)sulfonyl-4-[2-(trifluoromethoxy)phenyl]sulfonylpiperazine
CID 55512284
7-phenyl-4-[2-(trifluoromethoxy)phenyl]sulfonyl-1,4-thiazepane
CID 73169058
7-chloro-4-[4-(trifluoromethoxy)phenyl]sulfonyl-2,3-dihydro-1,4-benzothiazine
CID 134124570
4-(2-chloroethylsulfonyl)-2,3-dihydro-1,4-benzothiazine
CID 107650869
(3R)-1-[2-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-amine;hydrochloride
CID 119962804
(3S)-1-[2-(trifluoromethoxy)phenyl]sulfonylpyrrolidine-3-carboxylic acid
CID 125118541
sodium 2-(trifluoromethoxy)benzenesulfonate
CID 112705039
5-[5-(2,3-dihydro-1,4-benzothiazin-4-ylsulfonyl)thiophen-2-yl]-1,2-oxazole
CID 39730338
(1R,4S)-5-[2-(trifluoromethoxy)phenyl]sulfonyl-2-oxa-5-azabicyclo[2.2.1]heptane
CID 129353252

Frequently Asked Questions

What is the IUPAC name of 4-[2-(trifluoromethoxy)phenyl]sulfonyl-2,3-dihydro-1,4-benzothiazine?
The IUPAC name of 4-[2-(trifluoromethoxy)phenyl]sulfonyl-2,3-dihydro-1,4-benzothiazine (CID 112808751) is 4-[2-(trifluoromethoxy)phenyl]sulfonyl-2,3-dihydro-1,4-benzothiazine.
What is the SMILES notation for 4-[2-(trifluoromethoxy)phenyl]sulfonyl-2,3-dihydro-1,4-benzothiazine?
The canonical SMILES for 4-[2-(trifluoromethoxy)phenyl]sulfonyl-2,3-dihydro-1,4-benzothiazine is O=S(=O)(c1ccccc1OC(F)(F)F)N1CCSc2ccccc21.
What is the InChIKey of 4-[2-(trifluoromethoxy)phenyl]sulfonyl-2,3-dihydro-1,4-benzothiazine?
The InChIKey is YRPCUKPCIQNUFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3NO3S2/c16-15(17,18)22-12-6-2-4-8-14(12)24(20,21)19-9-10-23-13-7-3-1-5-11(13)19/h1-8H,9-10H2.
What are the key properties of 4-[2-(trifluoromethoxy)phenyl]sulfonyl-2,3-dihydro-1,4-benzothiazine?
4-[2-(trifluoromethoxy)phenyl]sulfonyl-2,3-dihydro-1,4-benzothiazine has a molecular weight of 375.39 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(trifluoromethoxy)phenyl]sulfonyl-2,3-dihydro-1,4-benzothiazine is sourced from PubChem (CID 112808751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).