1-(5-chloro-2-fluorophenyl)-N-[(3R)-3-cyanooxolan-3-yl]-N-methylmethanesulfonamide

C13H14ClFN2O3S — CID 99842239

IUPAC1-(5-chloro-2-fluorophenyl)-N-[(3R)-3-cyanooxolan-3-yl]-N-methylmethanesulfonamide
SMILESCN([C@@]1(C#N)CCOC1)S(=O)(=O)Cc1cc(Cl)ccc1F
InChIInChI=1S/C13H14ClFN2O3S/c1-17(13(8-16)4-5-20-9-13)21(18,19)7-10-6-11(14)2-3-12(10)15/h2-3,6H,4-5,7,9H2,1H3/t13-/m1/s1
InChIKeyIIAGLLIBGIOZDV-CYBMUJFWSA-N
MW332.78 g/mol
LogP1.92
Rot. Bonds4

About 1-(5-chloro-2-fluorophenyl)-N-[(3R)-3-cyanooxolan-3-yl]-N-methylmethanesulfonamide

1-(5-chloro-2-fluorophenyl)-N-[(3R)-3-cyanooxolan-3-yl]-N-methylmethanesulfonamide (PubChem CID 99842239) has the molecular formula C13H14ClFN2O3S and a molecular weight of 332.78 g/mol. Its IUPAC name is 1-(5-chloro-2-fluorophenyl)-N-[(3R)-3-cyanooxolan-3-yl]-N-methylmethanesulfonamide.

Molecular Properties

Compound Name1-(5-chloro-2-fluorophenyl)-N-[(3R)-3-cyanooxolan-3-yl]-N-methylmethanesulfonamide
PubChem CID99842239
Molecular FormulaC13H14ClFN2O3S
Molecular Weight332.78 g/mol
Exact Mass332.04
IUPAC Name1-(5-chloro-2-fluorophenyl)-N-[(3R)-3-cyanooxolan-3-yl]-N-methylmethanesulfonamide
SMILESCN([C@@]1(C#N)CCOC1)S(=O)(=O)Cc1cc(Cl)ccc1F
InChIInChI=1S/C13H14ClFN2O3S/c1-17(13(8-16)4-5-20-9-13)21(18,19)7-10-6-11(14)2-3-12(10)15/h2-3,6H,4-5,7,9H2,1H3/t13-/m1/s1
InChIKeyIIAGLLIBGIOZDV-CYBMUJFWSA-N
XLogP1.92
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.78
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-fluorophenyl)-N-[(3R)-3-cyanooxolan-3-yl]-N-methylmethanesulfonamide?
The IUPAC name of 1-(5-chloro-2-fluorophenyl)-N-[(3R)-3-cyanooxolan-3-yl]-N-methylmethanesulfonamide (CID 99842239) is 1-(5-chloro-2-fluorophenyl)-N-[(3R)-3-cyanooxolan-3-yl]-N-methylmethanesulfonamide.
What is the SMILES notation for 1-(5-chloro-2-fluorophenyl)-N-[(3R)-3-cyanooxolan-3-yl]-N-methylmethanesulfonamide?
The canonical SMILES for 1-(5-chloro-2-fluorophenyl)-N-[(3R)-3-cyanooxolan-3-yl]-N-methylmethanesulfonamide is CN([C@@]1(C#N)CCOC1)S(=O)(=O)Cc1cc(Cl)ccc1F.
What is the InChIKey of 1-(5-chloro-2-fluorophenyl)-N-[(3R)-3-cyanooxolan-3-yl]-N-methylmethanesulfonamide?
The InChIKey is IIAGLLIBGIOZDV-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H14ClFN2O3S/c1-17(13(8-16)4-5-20-9-13)21(18,19)7-10-6-11(14)2-3-12(10)15/h2-3,6H,4-5,7,9H2,1H3/t13-/m1/s1.
What are the key properties of 1-(5-chloro-2-fluorophenyl)-N-[(3R)-3-cyanooxolan-3-yl]-N-methylmethanesulfonamide?
1-(5-chloro-2-fluorophenyl)-N-[(3R)-3-cyanooxolan-3-yl]-N-methylmethanesulfonamide has a molecular weight of 332.78 g/mol, XLogP of 1.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-fluorophenyl)-N-[(3R)-3-cyanooxolan-3-yl]-N-methylmethanesulfonamide is sourced from PubChem (CID 99842239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).