4-chloro-3-[(1-oxo-1,4-thiazinan-4-yl)sulfonyl]benzonitrile

C11H11ClN2O3S2 — CID 80704039

IUPAC4-chloro-3-[(1-oxo-1,4-thiazinan-4-yl)sulfonyl]benzonitrile
SMILESN#Cc1ccc(Cl)c(S(=O)(=O)N2CCS(=O)CC2)c1
InChIInChI=1S/C11H11ClN2O3S2/c12-10-2-1-9(8-13)7-11(10)19(16,17)14-3-5-18(15)6-4-14/h1-2,7H,3-6H2
InChIKeyVYXJRTFKEWJPSR-UHFFFAOYSA-N
MW318.81 g/mol
LogP0.96
Rot. Bonds2

About 4-chloro-3-[(1-oxo-1,4-thiazinan-4-yl)sulfonyl]benzonitrile

4-chloro-3-[(1-oxo-1,4-thiazinan-4-yl)sulfonyl]benzonitrile (PubChem CID 80704039) has the molecular formula C11H11ClN2O3S2 and a molecular weight of 318.81 g/mol. Its IUPAC name is 4-chloro-3-[(1-oxo-1,4-thiazinan-4-yl)sulfonyl]benzonitrile.

Molecular Properties

Compound Name4-chloro-3-[(1-oxo-1,4-thiazinan-4-yl)sulfonyl]benzonitrile
PubChem CID80704039
Molecular FormulaC11H11ClN2O3S2
Molecular Weight318.81 g/mol
Exact Mass317.99
IUPAC Name4-chloro-3-[(1-oxo-1,4-thiazinan-4-yl)sulfonyl]benzonitrile
SMILESN#Cc1ccc(Cl)c(S(=O)(=O)N2CCS(=O)CC2)c1
InChIInChI=1S/C11H11ClN2O3S2/c12-10-2-1-9(8-13)7-11(10)19(16,17)14-3-5-18(15)6-4-14/h1-2,7H,3-6H2
InChIKeyVYXJRTFKEWJPSR-UHFFFAOYSA-N
XLogP0.96
TPSA78.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.81
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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3-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylsulfonyl)-4-chlorobenzonitrile
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1-(2-chloro-5-cyanophenyl)sulfonyl-2-methylpyrrolidine-3-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[(1-oxo-1,4-thiazinan-4-yl)sulfonyl]benzonitrile?
The IUPAC name of 4-chloro-3-[(1-oxo-1,4-thiazinan-4-yl)sulfonyl]benzonitrile (CID 80704039) is 4-chloro-3-[(1-oxo-1,4-thiazinan-4-yl)sulfonyl]benzonitrile.
What is the SMILES notation for 4-chloro-3-[(1-oxo-1,4-thiazinan-4-yl)sulfonyl]benzonitrile?
The canonical SMILES for 4-chloro-3-[(1-oxo-1,4-thiazinan-4-yl)sulfonyl]benzonitrile is N#Cc1ccc(Cl)c(S(=O)(=O)N2CCS(=O)CC2)c1.
What is the InChIKey of 4-chloro-3-[(1-oxo-1,4-thiazinan-4-yl)sulfonyl]benzonitrile?
The InChIKey is VYXJRTFKEWJPSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2O3S2/c12-10-2-1-9(8-13)7-11(10)19(16,17)14-3-5-18(15)6-4-14/h1-2,7H,3-6H2.
What are the key properties of 4-chloro-3-[(1-oxo-1,4-thiazinan-4-yl)sulfonyl]benzonitrile?
4-chloro-3-[(1-oxo-1,4-thiazinan-4-yl)sulfonyl]benzonitrile has a molecular weight of 318.81 g/mol, XLogP of 0.96, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[(1-oxo-1,4-thiazinan-4-yl)sulfonyl]benzonitrile is sourced from PubChem (CID 80704039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).