2-[(3-cyano-4-fluorophenyl)sulfonyl-methylamino]butanoic acid

C12H13FN2O4S — CID 63288354

IUPAC2-[(3-cyano-4-fluorophenyl)sulfonyl-methylamino]butanoic acid
SMILESCCC(C(=O)O)N(C)S(=O)(=O)c1ccc(F)c(C#N)c1
InChIInChI=1S/C12H13FN2O4S/c1-3-11(12(16)17)15(2)20(18,19)9-4-5-10(13)8(6-9)7-14/h4-6,11H,3H2,1-2H3,(H,16,17)
InChIKeySBTSHIQHPGZYBY-UHFFFAOYSA-N
MW300.31 g/mol
LogP1.18
Rot. Bonds5

About 2-[(3-cyano-4-fluorophenyl)sulfonyl-methylamino]butanoic acid

2-[(3-cyano-4-fluorophenyl)sulfonyl-methylamino]butanoic acid (PubChem CID 63288354) has the molecular formula C12H13FN2O4S and a molecular weight of 300.31 g/mol. Its IUPAC name is 2-[(3-cyano-4-fluorophenyl)sulfonyl-methylamino]butanoic acid.

Molecular Properties

Compound Name2-[(3-cyano-4-fluorophenyl)sulfonyl-methylamino]butanoic acid
PubChem CID63288354
Molecular FormulaC12H13FN2O4S
Molecular Weight300.31 g/mol
Exact Mass300.06
IUPAC Name2-[(3-cyano-4-fluorophenyl)sulfonyl-methylamino]butanoic acid
SMILESCCC(C(=O)O)N(C)S(=O)(=O)c1ccc(F)c(C#N)c1
InChIInChI=1S/C12H13FN2O4S/c1-3-11(12(16)17)15(2)20(18,19)9-4-5-10(13)8(6-9)7-14/h4-6,11H,3H2,1-2H3,(H,16,17)
InChIKeySBTSHIQHPGZYBY-UHFFFAOYSA-N
XLogP1.18
TPSA98.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 51.18
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-methylamino]butanoic acid?
The IUPAC name of 2-[(3-cyano-4-fluorophenyl)sulfonyl-methylamino]butanoic acid (CID 63288354) is 2-[(3-cyano-4-fluorophenyl)sulfonyl-methylamino]butanoic acid.
What is the SMILES notation for 2-[(3-cyano-4-fluorophenyl)sulfonyl-methylamino]butanoic acid?
The canonical SMILES for 2-[(3-cyano-4-fluorophenyl)sulfonyl-methylamino]butanoic acid is CCC(C(=O)O)N(C)S(=O)(=O)c1ccc(F)c(C#N)c1.
What is the InChIKey of 2-[(3-cyano-4-fluorophenyl)sulfonyl-methylamino]butanoic acid?
The InChIKey is SBTSHIQHPGZYBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O4S/c1-3-11(12(16)17)15(2)20(18,19)9-4-5-10(13)8(6-9)7-14/h4-6,11H,3H2,1-2H3,(H,16,17).
What are the key properties of 2-[(3-cyano-4-fluorophenyl)sulfonyl-methylamino]butanoic acid?
2-[(3-cyano-4-fluorophenyl)sulfonyl-methylamino]butanoic acid has a molecular weight of 300.31 g/mol, XLogP of 1.18, 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-methylamino]butanoic acid is sourced from PubChem (CID 63288354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).