3-[methyl-[2-methyl-4-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid

C12H14F3NO4S — CID 120782419

IUPAC3-[methyl-[2-methyl-4-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid
SMILESCc1cc(C(F)(F)F)ccc1S(=O)(=O)N(C)CCC(=O)O
InChIInChI=1S/C12H14F3NO4S/c1-8-7-9(12(13,14)15)3-4-10(8)21(19,20)16(2)6-5-11(17)18/h3-4,7H,5-6H2,1-2H3,(H,17,18)
InChIKeyFONKOJVIOCHEPN-UHFFFAOYSA-N
MW325.31 g/mol
LogP2.11
Rot. Bonds5

About 3-[methyl-[2-methyl-4-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid

3-[methyl-[2-methyl-4-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid (PubChem CID 120782419) has the molecular formula C12H14F3NO4S and a molecular weight of 325.31 g/mol. Its IUPAC name is 3-[methyl-[2-methyl-4-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid.

Molecular Properties

Compound Name3-[methyl-[2-methyl-4-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid
PubChem CID120782419
Molecular FormulaC12H14F3NO4S
Molecular Weight325.31 g/mol
Exact Mass325.06
IUPAC Name3-[methyl-[2-methyl-4-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid
SMILESCc1cc(C(F)(F)F)ccc1S(=O)(=O)N(C)CCC(=O)O
InChIInChI=1S/C12H14F3NO4S/c1-8-7-9(12(13,14)15)3-4-10(8)21(19,20)16(2)6-5-11(17)18/h3-4,7H,5-6H2,1-2H3,(H,17,18)
InChIKeyFONKOJVIOCHEPN-UHFFFAOYSA-N
XLogP2.11
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.31
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[methyl-[[2-methyl-5-(trifluoromethyl)phenyl]carbamoyl]amino]propanoic acid
CID 66477759
4-[methyl-(2-methyl-4-nitrophenyl)sulfonylamino]butanoic acid
CID 43351477
3-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
CID 39385586
3-[(5-chloro-4-methoxy-2-methylphenyl)sulfonyl-methylamino]propanoic acid
CID 120606496
3-[[2-bromo-5-(trifluoromethyl)phenyl]methyl-methylamino]propanoic acid
CID 122037242
3-[(2-bromophenyl)sulfonyl-methylamino]propanoic acid
CID 60990026
3-[ethyl-[4-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid
CID 61007490
methyl 4-[(2,4-dimethylphenyl)sulfonyl-methylamino]butanoate
CID 60715387
3-[N-methyl-2-nitro-4-(trifluoromethyl)anilino]propanoic acid
CID 60987310
2-[[2-hydroxy-5-(trifluoromethyl)phenyl]sulfonyl-propylamino]acetic acid
CID 122071240
3-[(3,4-dimethylphenyl)methylsulfonyl-methylamino]propanoic acid
CID 122069208
3-[methyl-[2-[3-(trifluoromethyl)phenyl]acetyl]amino]propanoic acid
CID 60988760

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[2-methyl-4-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid?
The IUPAC name of 3-[methyl-[2-methyl-4-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid (CID 120782419) is 3-[methyl-[2-methyl-4-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid.
What is the SMILES notation for 3-[methyl-[2-methyl-4-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid?
The canonical SMILES for 3-[methyl-[2-methyl-4-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid is Cc1cc(C(F)(F)F)ccc1S(=O)(=O)N(C)CCC(=O)O.
What is the InChIKey of 3-[methyl-[2-methyl-4-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid?
The InChIKey is FONKOJVIOCHEPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO4S/c1-8-7-9(12(13,14)15)3-4-10(8)21(19,20)16(2)6-5-11(17)18/h3-4,7H,5-6H2,1-2H3,(H,17,18).
What are the key properties of 3-[methyl-[2-methyl-4-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid?
3-[methyl-[2-methyl-4-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid has a molecular weight of 325.31 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[2-methyl-4-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid is sourced from PubChem (CID 120782419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).