3-[propan-2-yl-(2,4,6-trifluorophenyl)sulfonylamino]propanoic acid

C12H14F3NO4S — CID 60971330

IUPAC3-[propan-2-yl-(2,4,6-trifluorophenyl)sulfonylamino]propanoic acid
SMILESCC(C)N(CCC(=O)O)S(=O)(=O)c1c(F)cc(F)cc1F
InChIInChI=1S/C12H14F3NO4S/c1-7(2)16(4-3-11(17)18)21(19,20)12-9(14)5-8(13)6-10(12)15/h5-7H,3-4H2,1-2H3,(H,17,18)
InChIKeyBVKFOTOINYXLFZ-UHFFFAOYSA-N
MW325.31 g/mol
LogP1.98
Rot. Bonds6

About 3-[propan-2-yl-(2,4,6-trifluorophenyl)sulfonylamino]propanoic acid

3-[propan-2-yl-(2,4,6-trifluorophenyl)sulfonylamino]propanoic acid (PubChem CID 60971330) has the molecular formula C12H14F3NO4S and a molecular weight of 325.31 g/mol. Its IUPAC name is 3-[propan-2-yl-(2,4,6-trifluorophenyl)sulfonylamino]propanoic acid.

Molecular Properties

Compound Name3-[propan-2-yl-(2,4,6-trifluorophenyl)sulfonylamino]propanoic acid
PubChem CID60971330
Molecular FormulaC12H14F3NO4S
Molecular Weight325.31 g/mol
Exact Mass325.06
IUPAC Name3-[propan-2-yl-(2,4,6-trifluorophenyl)sulfonylamino]propanoic acid
SMILESCC(C)N(CCC(=O)O)S(=O)(=O)c1c(F)cc(F)cc1F
InChIInChI=1S/C12H14F3NO4S/c1-7(2)16(4-3-11(17)18)21(19,20)12-9(14)5-8(13)6-10(12)15/h5-7H,3-4H2,1-2H3,(H,17,18)
InChIKeyBVKFOTOINYXLFZ-UHFFFAOYSA-N
XLogP1.98
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 ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(3,5-difluorophenyl)sulfonyl-propan-2-ylamino]propanoic acid
CID 60829836
3-[(2-fluorophenyl)sulfonyl-propan-2-ylamino]propanoic acid
CID 60829140
2-[2-methylpropyl-(2,4,6-trifluorophenyl)sulfonylamino]acetic acid
CID 63066060
3-[propan-2-yl-(2,4,6-trifluorobenzoyl)amino]propanoic acid
CID 65100947
4-[(4-fluorophenyl)sulfonyl-propan-2-ylamino]butanoic acid
CID 60829440
3-[(2,4,6-trifluorophenyl)sulfonylamino]propanoic acid
CID 54881721
2,6-difluoro-N-propan-2-yl-N-propyl-4-(trifluoromethyl)benzenesulfonamide
CID 166329949
3-[propan-2-yl-(4-propan-2-ylphenyl)sulfonylamino]propanoic acid
CID 60830015
3-[(4-ethoxyphenyl)sulfonyl-propan-2-ylamino]propanoic acid
CID 60829835
3-[(2,4-difluorophenyl)methyl-propan-2-ylamino]propanoic acid
CID 55045952
4-amino-N-(2-cyanoethyl)-2,6-difluoro-N-propan-2-ylbenzenesulfonamide
CID 60985893
2-[[(2,4,6-trifluorophenyl)sulfonylamino]methyl]pentanoic acid
CID 65223007

Frequently Asked Questions

What is the IUPAC name of 3-[propan-2-yl-(2,4,6-trifluorophenyl)sulfonylamino]propanoic acid?
The IUPAC name of 3-[propan-2-yl-(2,4,6-trifluorophenyl)sulfonylamino]propanoic acid (CID 60971330) is 3-[propan-2-yl-(2,4,6-trifluorophenyl)sulfonylamino]propanoic acid.
What is the SMILES notation for 3-[propan-2-yl-(2,4,6-trifluorophenyl)sulfonylamino]propanoic acid?
The canonical SMILES for 3-[propan-2-yl-(2,4,6-trifluorophenyl)sulfonylamino]propanoic acid is CC(C)N(CCC(=O)O)S(=O)(=O)c1c(F)cc(F)cc1F.
What is the InChIKey of 3-[propan-2-yl-(2,4,6-trifluorophenyl)sulfonylamino]propanoic acid?
The InChIKey is BVKFOTOINYXLFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO4S/c1-7(2)16(4-3-11(17)18)21(19,20)12-9(14)5-8(13)6-10(12)15/h5-7H,3-4H2,1-2H3,(H,17,18).
What are the key properties of 3-[propan-2-yl-(2,4,6-trifluorophenyl)sulfonylamino]propanoic acid?
3-[propan-2-yl-(2,4,6-trifluorophenyl)sulfonylamino]propanoic acid has a molecular weight of 325.31 g/mol, XLogP of 1.98, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[propan-2-yl-(2,4,6-trifluorophenyl)sulfonylamino]propanoic acid is sourced from PubChem (CID 60971330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).