2-[4-methyl-3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylphenyl]acetic acid

C20H20F3N3O6S — CID 11540376

IUPAC2-[4-methyl-3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylphenyl]acetic acid
SMILESCc1ccc(CC(=O)O)cc1S(=O)(=O)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C20H20F3N3O6S/c1-13-2-3-14(11-19(27)28)10-18(13)33(31,32)25-8-6-24(7-9-25)16-5-4-15(20(21,22)23)12-17(16)26(29)30/h2-5,10,12H,6-9,11H2,1H3,(H,27,28)
InChIKeyZZLXNMXVKIYQIY-UHFFFAOYSA-N
MW487.46 g/mol
LogP3.06
Rot. Bonds6

About 2-[4-methyl-3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylphenyl]acetic acid

2-[4-methyl-3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylphenyl]acetic acid (PubChem CID 11540376) has the molecular formula C20H20F3N3O6S and a molecular weight of 487.46 g/mol. Its IUPAC name is 2-[4-methyl-3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylphenyl]acetic acid.

Molecular Properties

Compound Name2-[4-methyl-3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylphenyl]acetic acid
PubChem CID11540376
Molecular FormulaC20H20F3N3O6S
Molecular Weight487.46 g/mol
Exact Mass487.10
IUPAC Name2-[4-methyl-3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylphenyl]acetic acid
SMILESCc1ccc(CC(=O)O)cc1S(=O)(=O)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C20H20F3N3O6S/c1-13-2-3-14(11-19(27)28)10-18(13)33(31,32)25-8-6-24(7-9-25)16-5-4-15(20(21,22)23)12-17(16)26(29)30/h2-5,10,12H,6-9,11H2,1H3,(H,27,28)
InChIKeyZZLXNMXVKIYQIY-UHFFFAOYSA-N
XLogP3.06
TPSA121.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.46
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylphenyl]acetic acid?
The IUPAC name of 2-[4-methyl-3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylphenyl]acetic acid (CID 11540376) is 2-[4-methyl-3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylphenyl]acetic acid.
What is the SMILES notation for 2-[4-methyl-3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylphenyl]acetic acid?
The canonical SMILES for 2-[4-methyl-3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylphenyl]acetic acid is Cc1ccc(CC(=O)O)cc1S(=O)(=O)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 2-[4-methyl-3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylphenyl]acetic acid?
The InChIKey is ZZLXNMXVKIYQIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N3O6S/c1-13-2-3-14(11-19(27)28)10-18(13)33(31,32)25-8-6-24(7-9-25)16-5-4-15(20(21,22)23)12-17(16)26(29)30/h2-5,10,12H,6-9,11H2,1H3,(H,27,28).
What are the key properties of 2-[4-methyl-3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylphenyl]acetic acid?
2-[4-methyl-3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylphenyl]acetic acid has a molecular weight of 487.46 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylphenyl]acetic acid is sourced from PubChem (CID 11540376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).