1-(2-cyano-4-fluorophenyl)-N-methyl-N-[(2S)-1-morpholin-4-ylpropan-2-yl]methanesulfonamide

C16H22FN3O3S — CID 164641336

IUPAC1-(2-cyano-4-fluorophenyl)-N-methyl-N-[(2S)-1-morpholin-4-ylpropan-2-yl]methanesulfonamide
SMILESC[C@@H](CN1CCOCC1)N(C)S(=O)(=O)Cc1ccc(F)cc1C#N
InChIInChI=1S/C16H22FN3O3S/c1-13(11-20-5-7-23-8-6-20)19(2)24(21,22)12-14-3-4-16(17)9-15(14)10-18/h3-4,9,13H,5-8,11-12H2,1-2H3/t13-/m0/s1
InChIKeyWKRGIADYRQZRGH-ZDUSSCGKSA-N
MW355.44 g/mol
LogP1.18
Rot. Bonds6

About 1-(2-cyano-4-fluorophenyl)-N-methyl-N-[(2S)-1-morpholin-4-ylpropan-2-yl]methanesulfonamide

1-(2-cyano-4-fluorophenyl)-N-methyl-N-[(2S)-1-morpholin-4-ylpropan-2-yl]methanesulfonamide (PubChem CID 164641336) has the molecular formula C16H22FN3O3S and a molecular weight of 355.44 g/mol. Its IUPAC name is 1-(2-cyano-4-fluorophenyl)-N-methyl-N-[(2S)-1-morpholin-4-ylpropan-2-yl]methanesulfonamide.

Molecular Properties

Compound Name1-(2-cyano-4-fluorophenyl)-N-methyl-N-[(2S)-1-morpholin-4-ylpropan-2-yl]methanesulfonamide
PubChem CID164641336
Molecular FormulaC16H22FN3O3S
Molecular Weight355.44 g/mol
Exact Mass355.14
IUPAC Name1-(2-cyano-4-fluorophenyl)-N-methyl-N-[(2S)-1-morpholin-4-ylpropan-2-yl]methanesulfonamide
SMILESC[C@@H](CN1CCOCC1)N(C)S(=O)(=O)Cc1ccc(F)cc1C#N
InChIInChI=1S/C16H22FN3O3S/c1-13(11-20-5-7-23-8-6-20)19(2)24(21,22)12-14-3-4-16(17)9-15(14)10-18/h3-4,9,13H,5-8,11-12H2,1-2H3/t13-/m0/s1
InChIKeyWKRGIADYRQZRGH-ZDUSSCGKSA-N
XLogP1.18
TPSA73.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-cyano-4-fluorophenyl)-N-methyl-N-[(2S)-1-morpholin-4-ylpropan-2-yl]methanesulfonamide?
The IUPAC name of 1-(2-cyano-4-fluorophenyl)-N-methyl-N-[(2S)-1-morpholin-4-ylpropan-2-yl]methanesulfonamide (CID 164641336) is 1-(2-cyano-4-fluorophenyl)-N-methyl-N-[(2S)-1-morpholin-4-ylpropan-2-yl]methanesulfonamide.
What is the SMILES notation for 1-(2-cyano-4-fluorophenyl)-N-methyl-N-[(2S)-1-morpholin-4-ylpropan-2-yl]methanesulfonamide?
The canonical SMILES for 1-(2-cyano-4-fluorophenyl)-N-methyl-N-[(2S)-1-morpholin-4-ylpropan-2-yl]methanesulfonamide is C[C@@H](CN1CCOCC1)N(C)S(=O)(=O)Cc1ccc(F)cc1C#N.
What is the InChIKey of 1-(2-cyano-4-fluorophenyl)-N-methyl-N-[(2S)-1-morpholin-4-ylpropan-2-yl]methanesulfonamide?
The InChIKey is WKRGIADYRQZRGH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H22FN3O3S/c1-13(11-20-5-7-23-8-6-20)19(2)24(21,22)12-14-3-4-16(17)9-15(14)10-18/h3-4,9,13H,5-8,11-12H2,1-2H3/t13-/m0/s1.
What are the key properties of 1-(2-cyano-4-fluorophenyl)-N-methyl-N-[(2S)-1-morpholin-4-ylpropan-2-yl]methanesulfonamide?
1-(2-cyano-4-fluorophenyl)-N-methyl-N-[(2S)-1-morpholin-4-ylpropan-2-yl]methanesulfonamide has a molecular weight of 355.44 g/mol, XLogP of 1.18, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyano-4-fluorophenyl)-N-methyl-N-[(2S)-1-morpholin-4-ylpropan-2-yl]methanesulfonamide is sourced from PubChem (CID 164641336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).