4-chloro-2-[[(1R)-2,2-dimethyl-1-oxo-1,4-thiazinan-4-yl]sulfonyl]benzonitrile

C13H15ClN2O3S2 — CID 97239633

IUPAC4-chloro-2-[[(1R)-2,2-dimethyl-1-oxo-1,4-thiazinan-4-yl]sulfonyl]benzonitrile
SMILESCC1(C)CN(S(=O)(=O)c2cc(Cl)ccc2C#N)CC[S@]1=O
InChIInChI=1S/C13H15ClN2O3S2/c1-13(2)9-16(5-6-20(13)17)21(18,19)12-7-11(14)4-3-10(12)8-15/h3-4,7H,5-6,9H2,1-2H3/t20-/m1/s1
InChIKeyYXNZIILSUILVBM-HXUWFJFHSA-N
MW346.86 g/mol
LogP1.74
Rot. Bonds2

About 4-chloro-2-[[(1R)-2,2-dimethyl-1-oxo-1,4-thiazinan-4-yl]sulfonyl]benzonitrile

4-chloro-2-[[(1R)-2,2-dimethyl-1-oxo-1,4-thiazinan-4-yl]sulfonyl]benzonitrile (PubChem CID 97239633) has the molecular formula C13H15ClN2O3S2 and a molecular weight of 346.86 g/mol. Its IUPAC name is 4-chloro-2-[[(1R)-2,2-dimethyl-1-oxo-1,4-thiazinan-4-yl]sulfonyl]benzonitrile.

Molecular Properties

Compound Name4-chloro-2-[[(1R)-2,2-dimethyl-1-oxo-1,4-thiazinan-4-yl]sulfonyl]benzonitrile
PubChem CID97239633
Molecular FormulaC13H15ClN2O3S2
Molecular Weight346.86 g/mol
Exact Mass346.02
IUPAC Name4-chloro-2-[[(1R)-2,2-dimethyl-1-oxo-1,4-thiazinan-4-yl]sulfonyl]benzonitrile
SMILESCC1(C)CN(S(=O)(=O)c2cc(Cl)ccc2C#N)CC[S@]1=O
InChIInChI=1S/C13H15ClN2O3S2/c1-13(2)9-16(5-6-20(13)17)21(18,19)12-7-11(14)4-3-10(12)8-15/h3-4,7H,5-6,9H2,1-2H3/t20-/m1/s1
InChIKeyYXNZIILSUILVBM-HXUWFJFHSA-N
XLogP1.74
TPSA78.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.86
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[[(1R)-2,2-dimethyl-1-oxo-1,4-thiazinan-4-yl]sulfonyl]benzonitrile?
The IUPAC name of 4-chloro-2-[[(1R)-2,2-dimethyl-1-oxo-1,4-thiazinan-4-yl]sulfonyl]benzonitrile (CID 97239633) is 4-chloro-2-[[(1R)-2,2-dimethyl-1-oxo-1,4-thiazinan-4-yl]sulfonyl]benzonitrile.
What is the SMILES notation for 4-chloro-2-[[(1R)-2,2-dimethyl-1-oxo-1,4-thiazinan-4-yl]sulfonyl]benzonitrile?
The canonical SMILES for 4-chloro-2-[[(1R)-2,2-dimethyl-1-oxo-1,4-thiazinan-4-yl]sulfonyl]benzonitrile is CC1(C)CN(S(=O)(=O)c2cc(Cl)ccc2C#N)CC[S@]1=O.
What is the InChIKey of 4-chloro-2-[[(1R)-2,2-dimethyl-1-oxo-1,4-thiazinan-4-yl]sulfonyl]benzonitrile?
The InChIKey is YXNZIILSUILVBM-HXUWFJFHSA-N. The full InChI is InChI=1S/C13H15ClN2O3S2/c1-13(2)9-16(5-6-20(13)17)21(18,19)12-7-11(14)4-3-10(12)8-15/h3-4,7H,5-6,9H2,1-2H3/t20-/m1/s1.
What are the key properties of 4-chloro-2-[[(1R)-2,2-dimethyl-1-oxo-1,4-thiazinan-4-yl]sulfonyl]benzonitrile?
4-chloro-2-[[(1R)-2,2-dimethyl-1-oxo-1,4-thiazinan-4-yl]sulfonyl]benzonitrile has a molecular weight of 346.86 g/mol, XLogP of 1.74, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[[(1R)-2,2-dimethyl-1-oxo-1,4-thiazinan-4-yl]sulfonyl]benzonitrile is sourced from PubChem (CID 97239633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).