4-(1,3-thiazolidin-3-ylsulfonyl)-2-(trifluoromethyl)benzonitrile

C11H9F3N2O2S2 — CID 71975014

IUPAC4-(1,3-thiazolidin-3-ylsulfonyl)-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(S(=O)(=O)N2CCSC2)cc1C(F)(F)F
InChIInChI=1S/C11H9F3N2O2S2/c12-11(13,14)10-5-9(2-1-8(10)6-15)20(17,18)16-3-4-19-7-16/h1-2,5H,3-4,7H2
InChIKeyVXPMEUVJEBIQKD-UHFFFAOYSA-N
MW322.33 g/mol
LogP2.27
Rot. Bonds2

About 4-(1,3-thiazolidin-3-ylsulfonyl)-2-(trifluoromethyl)benzonitrile

4-(1,3-thiazolidin-3-ylsulfonyl)-2-(trifluoromethyl)benzonitrile (PubChem CID 71975014) has the molecular formula C11H9F3N2O2S2 and a molecular weight of 322.33 g/mol. Its IUPAC name is 4-(1,3-thiazolidin-3-ylsulfonyl)-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-(1,3-thiazolidin-3-ylsulfonyl)-2-(trifluoromethyl)benzonitrile
PubChem CID71975014
Molecular FormulaC11H9F3N2O2S2
Molecular Weight322.33 g/mol
Exact Mass322.01
IUPAC Name4-(1,3-thiazolidin-3-ylsulfonyl)-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(S(=O)(=O)N2CCSC2)cc1C(F)(F)F
InChIInChI=1S/C11H9F3N2O2S2/c12-11(13,14)10-5-9(2-1-8(10)6-15)20(17,18)16-3-4-19-7-16/h1-2,5H,3-4,7H2
InChIKeyVXPMEUVJEBIQKD-UHFFFAOYSA-N
XLogP2.27
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.33
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-methyl-3-(trifluoromethyl)phenyl]sulfonylthiomorpholine
CID 52821226
4-thiomorpholin-4-yl-2-(trifluoromethyl)benzonitrile
CID 43138542
5-piperazin-1-ylsulfonyl-2-(trifluoromethyl)benzonitrile;hydrochloride
CID 120999057
4-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2-(trifluoromethyl)benzonitrile
CID 56554344
4-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonyl-2-(trifluoromethyl)benzonitrile;hydrochloride
CID 120766572
4-[2-(aminomethyl)piperidin-1-yl]sulfonyl-2-(trifluoromethyl)benzonitrile;hydrochloride
CID 119969568
5-(3-aminopiperidin-1-yl)sulfonyl-2-(trifluoromethyl)benzonitrile;hydrochloride
CID 120998766
4-cyano-N-methyl-N-piperidin-4-yl-3-(trifluoromethyl)benzenesulfonamide
CID 119966060
N-(2-amino-2-methylpropyl)-4-cyano-3-(trifluoromethyl)benzenesulfonamide
CID 119988446
3-(4-phenoxyphenyl)sulfonyl-1,3-thiazolidine
CID 852139
4-(azepan-1-yl)-2-(trifluoromethyl)benzonitrile
CID 43320619
4-(1-oxo-1,4-thiazinan-4-yl)-2-(trifluoromethyl)benzonitrile
CID 60584985

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-thiazolidin-3-ylsulfonyl)-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-(1,3-thiazolidin-3-ylsulfonyl)-2-(trifluoromethyl)benzonitrile (CID 71975014) is 4-(1,3-thiazolidin-3-ylsulfonyl)-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-(1,3-thiazolidin-3-ylsulfonyl)-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-(1,3-thiazolidin-3-ylsulfonyl)-2-(trifluoromethyl)benzonitrile is N#Cc1ccc(S(=O)(=O)N2CCSC2)cc1C(F)(F)F.
What is the InChIKey of 4-(1,3-thiazolidin-3-ylsulfonyl)-2-(trifluoromethyl)benzonitrile?
The InChIKey is VXPMEUVJEBIQKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N2O2S2/c12-11(13,14)10-5-9(2-1-8(10)6-15)20(17,18)16-3-4-19-7-16/h1-2,5H,3-4,7H2.
What are the key properties of 4-(1,3-thiazolidin-3-ylsulfonyl)-2-(trifluoromethyl)benzonitrile?
4-(1,3-thiazolidin-3-ylsulfonyl)-2-(trifluoromethyl)benzonitrile has a molecular weight of 322.33 g/mol, XLogP of 2.27, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-thiazolidin-3-ylsulfonyl)-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 71975014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).