4-[4-[6,6,6-trifluoro-1-[(4-nitrophenyl)sulfonylamino]hexyl]phenyl]butanoic acid

C22H25F3N2O6S — CID 67579794

IUPAC4-[4-[6,6,6-trifluoro-1-[(4-nitrophenyl)sulfonylamino]hexyl]phenyl]butanoic acid
SMILESO=C(O)CCCc1ccc(C(CCCCC(F)(F)F)NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C22H25F3N2O6S/c23-22(24,25)15-2-1-5-20(17-9-7-16(8-10-17)4-3-6-21(28)29)26-34(32,33)19-13-11-18(12-14-19)27(30)31/h7-14,20,26H,1-6,15H2,(H,28,29)
InChIKeyIHZYOABJSRZIOP-UHFFFAOYSA-N
MW502.51 g/mol
LogP5.14
Rot. Bonds13

About 4-[4-[6,6,6-trifluoro-1-[(4-nitrophenyl)sulfonylamino]hexyl]phenyl]butanoic acid

4-[4-[6,6,6-trifluoro-1-[(4-nitrophenyl)sulfonylamino]hexyl]phenyl]butanoic acid (PubChem CID 67579794) has the molecular formula C22H25F3N2O6S and a molecular weight of 502.51 g/mol. Its IUPAC name is 4-[4-[6,6,6-trifluoro-1-[(4-nitrophenyl)sulfonylamino]hexyl]phenyl]butanoic acid.

Molecular Properties

Compound Name4-[4-[6,6,6-trifluoro-1-[(4-nitrophenyl)sulfonylamino]hexyl]phenyl]butanoic acid
PubChem CID67579794
Molecular FormulaC22H25F3N2O6S
Molecular Weight502.51 g/mol
Exact Mass502.14
IUPAC Name4-[4-[6,6,6-trifluoro-1-[(4-nitrophenyl)sulfonylamino]hexyl]phenyl]butanoic acid
SMILESO=C(O)CCCc1ccc(C(CCCCC(F)(F)F)NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C22H25F3N2O6S/c23-22(24,25)15-2-1-5-20(17-9-7-16(8-10-17)4-3-6-21(28)29)26-34(32,33)19-13-11-18(12-14-19)27(30)31/h7-14,20,26H,1-6,15H2,(H,28,29)
InChIKeyIHZYOABJSRZIOP-UHFFFAOYSA-N
XLogP5.14
TPSA126.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.51
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 4-[4-[6,6,6-trifluoro-1-[(4-nitrophenyl)sulfonylamino]hexyl]phenyl]butanoic acid?
The IUPAC name of 4-[4-[6,6,6-trifluoro-1-[(4-nitrophenyl)sulfonylamino]hexyl]phenyl]butanoic acid (CID 67579794) is 4-[4-[6,6,6-trifluoro-1-[(4-nitrophenyl)sulfonylamino]hexyl]phenyl]butanoic acid.
What is the SMILES notation for 4-[4-[6,6,6-trifluoro-1-[(4-nitrophenyl)sulfonylamino]hexyl]phenyl]butanoic acid?
The canonical SMILES for 4-[4-[6,6,6-trifluoro-1-[(4-nitrophenyl)sulfonylamino]hexyl]phenyl]butanoic acid is O=C(O)CCCc1ccc(C(CCCCC(F)(F)F)NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 4-[4-[6,6,6-trifluoro-1-[(4-nitrophenyl)sulfonylamino]hexyl]phenyl]butanoic acid?
The InChIKey is IHZYOABJSRZIOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N2O6S/c23-22(24,25)15-2-1-5-20(17-9-7-16(8-10-17)4-3-6-21(28)29)26-34(32,33)19-13-11-18(12-14-19)27(30)31/h7-14,20,26H,1-6,15H2,(H,28,29).
What are the key properties of 4-[4-[6,6,6-trifluoro-1-[(4-nitrophenyl)sulfonylamino]hexyl]phenyl]butanoic acid?
4-[4-[6,6,6-trifluoro-1-[(4-nitrophenyl)sulfonylamino]hexyl]phenyl]butanoic acid has a molecular weight of 502.51 g/mol, XLogP of 5.14, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[6,6,6-trifluoro-1-[(4-nitrophenyl)sulfonylamino]hexyl]phenyl]butanoic acid is sourced from PubChem (CID 67579794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).