2-[(3-cyano-4-fluorophenyl)sulfonylamino]-3-hydroxypropanoic acid

C10H9FN2O5S — CID 63287942

IUPAC2-[(3-cyano-4-fluorophenyl)sulfonylamino]-3-hydroxypropanoic acid
SMILESN#Cc1cc(S(=O)(=O)NC(CO)C(=O)O)ccc1F
InChIInChI=1S/C10H9FN2O5S/c11-8-2-1-7(3-6(8)4-12)19(17,18)13-9(5-14)10(15)16/h1-3,9,13-14H,5H2,(H,15,16)
InChIKeyDYYJLOIQYDJNPG-UHFFFAOYSA-N
MW288.26 g/mol
LogP-0.58
Rot. Bonds5

About 2-[(3-cyano-4-fluorophenyl)sulfonylamino]-3-hydroxypropanoic acid

2-[(3-cyano-4-fluorophenyl)sulfonylamino]-3-hydroxypropanoic acid (PubChem CID 63287942) has the molecular formula C10H9FN2O5S and a molecular weight of 288.26 g/mol. Its IUPAC name is 2-[(3-cyano-4-fluorophenyl)sulfonylamino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name2-[(3-cyano-4-fluorophenyl)sulfonylamino]-3-hydroxypropanoic acid
PubChem CID63287942
Molecular FormulaC10H9FN2O5S
Molecular Weight288.26 g/mol
Exact Mass288.02
IUPAC Name2-[(3-cyano-4-fluorophenyl)sulfonylamino]-3-hydroxypropanoic acid
SMILESN#Cc1cc(S(=O)(=O)NC(CO)C(=O)O)ccc1F
InChIInChI=1S/C10H9FN2O5S/c11-8-2-1-7(3-6(8)4-12)19(17,18)13-9(5-14)10(15)16/h1-3,9,13-14H,5H2,(H,15,16)
InChIKeyDYYJLOIQYDJNPG-UHFFFAOYSA-N
XLogP-0.58
TPSA127.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.26
LogP ≤ 5-0.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyano-4-fluorophenyl)sulfonylamino]-3-hydroxypropanoic acid?
The IUPAC name of 2-[(3-cyano-4-fluorophenyl)sulfonylamino]-3-hydroxypropanoic acid (CID 63287942) is 2-[(3-cyano-4-fluorophenyl)sulfonylamino]-3-hydroxypropanoic acid.
What is the SMILES notation for 2-[(3-cyano-4-fluorophenyl)sulfonylamino]-3-hydroxypropanoic acid?
The canonical SMILES for 2-[(3-cyano-4-fluorophenyl)sulfonylamino]-3-hydroxypropanoic acid is N#Cc1cc(S(=O)(=O)NC(CO)C(=O)O)ccc1F.
What is the InChIKey of 2-[(3-cyano-4-fluorophenyl)sulfonylamino]-3-hydroxypropanoic acid?
The InChIKey is DYYJLOIQYDJNPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9FN2O5S/c11-8-2-1-7(3-6(8)4-12)19(17,18)13-9(5-14)10(15)16/h1-3,9,13-14H,5H2,(H,15,16).
What are the key properties of 2-[(3-cyano-4-fluorophenyl)sulfonylamino]-3-hydroxypropanoic acid?
2-[(3-cyano-4-fluorophenyl)sulfonylamino]-3-hydroxypropanoic acid has a molecular weight of 288.26 g/mol, XLogP of -0.58, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyano-4-fluorophenyl)sulfonylamino]-3-hydroxypropanoic acid is sourced from PubChem (CID 63287942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).