N-(2-cyanoethyl)-3-fluoro-5-methyl-N-(oxan-4-yl)benzenesulfonamide

C15H19FN2O3S — CID 75376052

IUPACN-(2-cyanoethyl)-3-fluoro-5-methyl-N-(oxan-4-yl)benzenesulfonamide
SMILESCc1cc(F)cc(S(=O)(=O)N(CCC#N)C2CCOCC2)c1
InChIInChI=1S/C15H19FN2O3S/c1-12-9-13(16)11-15(10-12)22(19,20)18(6-2-5-17)14-3-7-21-8-4-14/h9-11,14H,2-4,6-8H2,1H3
InChIKeyPJAACJICOGYDHG-UHFFFAOYSA-N
MW326.39 g/mol
LogP2.22
Rot. Bonds5

About N-(2-cyanoethyl)-3-fluoro-5-methyl-N-(oxan-4-yl)benzenesulfonamide

N-(2-cyanoethyl)-3-fluoro-5-methyl-N-(oxan-4-yl)benzenesulfonamide (PubChem CID 75376052) has the molecular formula C15H19FN2O3S and a molecular weight of 326.39 g/mol. Its IUPAC name is N-(2-cyanoethyl)-3-fluoro-5-methyl-N-(oxan-4-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-3-fluoro-5-methyl-N-(oxan-4-yl)benzenesulfonamide
PubChem CID75376052
Molecular FormulaC15H19FN2O3S
Molecular Weight326.39 g/mol
Exact Mass326.11
IUPAC NameN-(2-cyanoethyl)-3-fluoro-5-methyl-N-(oxan-4-yl)benzenesulfonamide
SMILESCc1cc(F)cc(S(=O)(=O)N(CCC#N)C2CCOCC2)c1
InChIInChI=1S/C15H19FN2O3S/c1-12-9-13(16)11-15(10-12)22(19,20)18(6-2-5-17)14-3-7-21-8-4-14/h9-11,14H,2-4,6-8H2,1H3
InChIKeyPJAACJICOGYDHG-UHFFFAOYSA-N
XLogP2.22
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-3-fluoro-5-methyl-N-(oxan-4-yl)benzenesulfonamide?
The IUPAC name of N-(2-cyanoethyl)-3-fluoro-5-methyl-N-(oxan-4-yl)benzenesulfonamide (CID 75376052) is N-(2-cyanoethyl)-3-fluoro-5-methyl-N-(oxan-4-yl)benzenesulfonamide.
What is the SMILES notation for N-(2-cyanoethyl)-3-fluoro-5-methyl-N-(oxan-4-yl)benzenesulfonamide?
The canonical SMILES for N-(2-cyanoethyl)-3-fluoro-5-methyl-N-(oxan-4-yl)benzenesulfonamide is Cc1cc(F)cc(S(=O)(=O)N(CCC#N)C2CCOCC2)c1.
What is the InChIKey of N-(2-cyanoethyl)-3-fluoro-5-methyl-N-(oxan-4-yl)benzenesulfonamide?
The InChIKey is PJAACJICOGYDHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN2O3S/c1-12-9-13(16)11-15(10-12)22(19,20)18(6-2-5-17)14-3-7-21-8-4-14/h9-11,14H,2-4,6-8H2,1H3.
What are the key properties of N-(2-cyanoethyl)-3-fluoro-5-methyl-N-(oxan-4-yl)benzenesulfonamide?
N-(2-cyanoethyl)-3-fluoro-5-methyl-N-(oxan-4-yl)benzenesulfonamide has a molecular weight of 326.39 g/mol, XLogP of 2.22, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-3-fluoro-5-methyl-N-(oxan-4-yl)benzenesulfonamide is sourced from PubChem (CID 75376052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).