2-[(3-cyano-4-fluorophenyl)sulfonyl-propan-2-ylamino]acetamide

C12H14FN3O3S — CID 63239746

IUPAC2-[(3-cyano-4-fluorophenyl)sulfonyl-propan-2-ylamino]acetamide
SMILESCC(C)N(CC(N)=O)S(=O)(=O)c1ccc(F)c(C#N)c1
InChIInChI=1S/C12H14FN3O3S/c1-8(2)16(7-12(15)17)20(18,19)10-3-4-11(13)9(5-10)6-14/h3-5,8H,7H2,1-2H3,(H2,15,17)
InChIKeyNCIOLIKWBMBVOP-UHFFFAOYSA-N
MW299.33 g/mol
LogP0.58
Rot. Bonds5

About 2-[(3-cyano-4-fluorophenyl)sulfonyl-propan-2-ylamino]acetamide

2-[(3-cyano-4-fluorophenyl)sulfonyl-propan-2-ylamino]acetamide (PubChem CID 63239746) has the molecular formula C12H14FN3O3S and a molecular weight of 299.33 g/mol. Its IUPAC name is 2-[(3-cyano-4-fluorophenyl)sulfonyl-propan-2-ylamino]acetamide.

Molecular Properties

Compound Name2-[(3-cyano-4-fluorophenyl)sulfonyl-propan-2-ylamino]acetamide
PubChem CID63239746
Molecular FormulaC12H14FN3O3S
Molecular Weight299.33 g/mol
Exact Mass299.07
IUPAC Name2-[(3-cyano-4-fluorophenyl)sulfonyl-propan-2-ylamino]acetamide
SMILESCC(C)N(CC(N)=O)S(=O)(=O)c1ccc(F)c(C#N)c1
InChIInChI=1S/C12H14FN3O3S/c1-8(2)16(7-12(15)17)20(18,19)10-3-4-11(13)9(5-10)6-14/h3-5,8H,7H2,1-2H3,(H2,15,17)
InChIKeyNCIOLIKWBMBVOP-UHFFFAOYSA-N
XLogP0.58
TPSA104.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyano-4-fluorophenyl)sulfonyl-propan-2-ylamino]acetamide?
The IUPAC name of 2-[(3-cyano-4-fluorophenyl)sulfonyl-propan-2-ylamino]acetamide (CID 63239746) is 2-[(3-cyano-4-fluorophenyl)sulfonyl-propan-2-ylamino]acetamide.
What is the SMILES notation for 2-[(3-cyano-4-fluorophenyl)sulfonyl-propan-2-ylamino]acetamide?
The canonical SMILES for 2-[(3-cyano-4-fluorophenyl)sulfonyl-propan-2-ylamino]acetamide is CC(C)N(CC(N)=O)S(=O)(=O)c1ccc(F)c(C#N)c1.
What is the InChIKey of 2-[(3-cyano-4-fluorophenyl)sulfonyl-propan-2-ylamino]acetamide?
The InChIKey is NCIOLIKWBMBVOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3O3S/c1-8(2)16(7-12(15)17)20(18,19)10-3-4-11(13)9(5-10)6-14/h3-5,8H,7H2,1-2H3,(H2,15,17).
What are the key properties of 2-[(3-cyano-4-fluorophenyl)sulfonyl-propan-2-ylamino]acetamide?
2-[(3-cyano-4-fluorophenyl)sulfonyl-propan-2-ylamino]acetamide has a molecular weight of 299.33 g/mol, XLogP of 0.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyano-4-fluorophenyl)sulfonyl-propan-2-ylamino]acetamide is sourced from PubChem (CID 63239746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).