3-[ethyl-[4-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid

C12H14F3NO4S — CID 61007490

IUPAC3-[ethyl-[4-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid
SMILESCCN(CCC(=O)O)S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H14F3NO4S/c1-2-16(8-7-11(17)18)21(19,20)10-5-3-9(4-6-10)12(13,14)15/h3-6H,2,7-8H2,1H3,(H,17,18)
InChIKeyRHQPGMFSONOQDS-UHFFFAOYSA-N
MW325.31 g/mol
LogP2.19
Rot. Bonds6

About 3-[ethyl-[4-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid

3-[ethyl-[4-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid (PubChem CID 61007490) has the molecular formula C12H14F3NO4S and a molecular weight of 325.31 g/mol. Its IUPAC name is 3-[ethyl-[4-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid.

Molecular Properties

Compound Name3-[ethyl-[4-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid
PubChem CID61007490
Molecular FormulaC12H14F3NO4S
Molecular Weight325.31 g/mol
Exact Mass325.06
IUPAC Name3-[ethyl-[4-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid
SMILESCCN(CCC(=O)O)S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H14F3NO4S/c1-2-16(8-7-11(17)18)21(19,20)10-5-3-9(4-6-10)12(13,14)15/h3-6H,2,7-8H2,1H3,(H,17,18)
InChIKeyRHQPGMFSONOQDS-UHFFFAOYSA-N
XLogP2.19
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.31
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[ethyl-(4-hexylphenyl)sulfonylamino]propanoic acid
CID 84557829
N-ethyl-N-(pyridin-4-ylmethyl)-4-(trifluoromethyl)benzenesulfonamide
CID 5003248
3-[benzenesulfonyl-[2-[benzenesulfonyl(2-carboxyethyl)amino]ethyl]amino]propanoic acid
CID 21496766
3-[(3-bromophenyl)sulfonyl-ethylamino]propanoic acid
CID 61009872
3-[ethyl-(3-nitrophenyl)sulfonylamino]propanoic acid
CID 61008749
4-(diethylsulfamoyl)-N-[3-(trifluoromethyl)phenyl]benzamide
CID 2666437
3-[(4-ethoxy-3-methylphenyl)sulfonyl-ethylamino]propanoic acid
CID 61010738
3-[ethyl-(4-methyl-3-nitrophenyl)sulfonylamino]propanoic acid
CID 61008891
3-[benzenesulfonyl(2-hydroxyethyl)amino]propanoic acid
CID 82326480
3-[ethyl-(3-methoxyphenyl)sulfonylamino]propanoic acid
CID 81259042
N-ethyl-4-hydroxy-N-propylbenzenesulfonamide
CID 43269048
N-ethyl-4-fluoro-N-propylbenzenesulfonamide
CID 43414951

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-[4-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid?
The IUPAC name of 3-[ethyl-[4-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid (CID 61007490) is 3-[ethyl-[4-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid.
What is the SMILES notation for 3-[ethyl-[4-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid?
The canonical SMILES for 3-[ethyl-[4-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid is CCN(CCC(=O)O)S(=O)(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-[ethyl-[4-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid?
The InChIKey is RHQPGMFSONOQDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO4S/c1-2-16(8-7-11(17)18)21(19,20)10-5-3-9(4-6-10)12(13,14)15/h3-6H,2,7-8H2,1H3,(H,17,18).
What are the key properties of 3-[ethyl-[4-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid?
3-[ethyl-[4-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid has a molecular weight of 325.31 g/mol, XLogP of 2.19, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-[4-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid is sourced from PubChem (CID 61007490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).