4-[(2-amino-2-oxoethyl)-propan-2-ylsulfamoyl]-3-fluorobenzoic acid

C12H15FN2O5S — CID 79177219

IUPAC4-[(2-amino-2-oxoethyl)-propan-2-ylsulfamoyl]-3-fluorobenzoic acid
SMILESCC(C)N(CC(N)=O)S(=O)(=O)c1ccc(C(=O)O)cc1F
InChIInChI=1S/C12H15FN2O5S/c1-7(2)15(6-11(14)16)21(19,20)10-4-3-8(12(17)18)5-9(10)13/h3-5,7H,6H2,1-2H3,(H2,14,16)(H,17,18)
InChIKeyMTJCQXVLZPVPHR-UHFFFAOYSA-N
MW318.33 g/mol
LogP0.41
Rot. Bonds6

About 4-[(2-amino-2-oxoethyl)-propan-2-ylsulfamoyl]-3-fluorobenzoic acid

4-[(2-amino-2-oxoethyl)-propan-2-ylsulfamoyl]-3-fluorobenzoic acid (PubChem CID 79177219) has the molecular formula C12H15FN2O5S and a molecular weight of 318.33 g/mol. Its IUPAC name is 4-[(2-amino-2-oxoethyl)-propan-2-ylsulfamoyl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[(2-amino-2-oxoethyl)-propan-2-ylsulfamoyl]-3-fluorobenzoic acid
PubChem CID79177219
Molecular FormulaC12H15FN2O5S
Molecular Weight318.33 g/mol
Exact Mass318.07
IUPAC Name4-[(2-amino-2-oxoethyl)-propan-2-ylsulfamoyl]-3-fluorobenzoic acid
SMILESCC(C)N(CC(N)=O)S(=O)(=O)c1ccc(C(=O)O)cc1F
InChIInChI=1S/C12H15FN2O5S/c1-7(2)15(6-11(14)16)21(19,20)10-4-3-8(12(17)18)5-9(10)13/h3-5,7H,6H2,1-2H3,(H2,14,16)(H,17,18)
InChIKeyMTJCQXVLZPVPHR-UHFFFAOYSA-N
XLogP0.41
TPSA117.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-amino-2-oxoethyl)-propan-2-ylsulfamoyl]-3-fluorobenzoic acid?
The IUPAC name of 4-[(2-amino-2-oxoethyl)-propan-2-ylsulfamoyl]-3-fluorobenzoic acid (CID 79177219) is 4-[(2-amino-2-oxoethyl)-propan-2-ylsulfamoyl]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[(2-amino-2-oxoethyl)-propan-2-ylsulfamoyl]-3-fluorobenzoic acid?
The canonical SMILES for 4-[(2-amino-2-oxoethyl)-propan-2-ylsulfamoyl]-3-fluorobenzoic acid is CC(C)N(CC(N)=O)S(=O)(=O)c1ccc(C(=O)O)cc1F.
What is the InChIKey of 4-[(2-amino-2-oxoethyl)-propan-2-ylsulfamoyl]-3-fluorobenzoic acid?
The InChIKey is MTJCQXVLZPVPHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O5S/c1-7(2)15(6-11(14)16)21(19,20)10-4-3-8(12(17)18)5-9(10)13/h3-5,7H,6H2,1-2H3,(H2,14,16)(H,17,18).
What are the key properties of 4-[(2-amino-2-oxoethyl)-propan-2-ylsulfamoyl]-3-fluorobenzoic acid?
4-[(2-amino-2-oxoethyl)-propan-2-ylsulfamoyl]-3-fluorobenzoic acid has a molecular weight of 318.33 g/mol, XLogP of 0.41, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-amino-2-oxoethyl)-propan-2-ylsulfamoyl]-3-fluorobenzoic acid is sourced from PubChem (CID 79177219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).