methyl 4-[4-[7,7,7-trifluoro-1-[(4-fluorophenyl)sulfonylamino]heptyl]phenyl]butanoate

C24H29F4NO4S — CID 67580352

IUPACmethyl 4-[4-[7,7,7-trifluoro-1-[(4-fluorophenyl)sulfonylamino]heptyl]phenyl]butanoate
SMILESCOC(=O)CCCc1ccc(C(CCCCCC(F)(F)F)NS(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C24H29F4NO4S/c1-33-23(30)8-5-6-18-9-11-19(12-10-18)22(7-3-2-4-17-24(26,27)28)29-34(31,32)21-15-13-20(25)14-16-21/h9-16,22,29H,2-8,17H2,1H3
InChIKeyLILRFLUZUHIQCQ-UHFFFAOYSA-N
MW503.56 g/mol
LogP5.85
Rot. Bonds13

About methyl 4-[4-[7,7,7-trifluoro-1-[(4-fluorophenyl)sulfonylamino]heptyl]phenyl]butanoate

methyl 4-[4-[7,7,7-trifluoro-1-[(4-fluorophenyl)sulfonylamino]heptyl]phenyl]butanoate (PubChem CID 67580352) has the molecular formula C24H29F4NO4S and a molecular weight of 503.56 g/mol. Its IUPAC name is methyl 4-[4-[7,7,7-trifluoro-1-[(4-fluorophenyl)sulfonylamino]heptyl]phenyl]butanoate.

Molecular Properties

Compound Namemethyl 4-[4-[7,7,7-trifluoro-1-[(4-fluorophenyl)sulfonylamino]heptyl]phenyl]butanoate
PubChem CID67580352
Molecular FormulaC24H29F4NO4S
Molecular Weight503.56 g/mol
Exact Mass503.18
IUPAC Namemethyl 4-[4-[7,7,7-trifluoro-1-[(4-fluorophenyl)sulfonylamino]heptyl]phenyl]butanoate
SMILESCOC(=O)CCCc1ccc(C(CCCCCC(F)(F)F)NS(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C24H29F4NO4S/c1-33-23(30)8-5-6-18-9-11-19(12-10-18)22(7-3-2-4-17-24(26,27)28)29-34(31,32)21-15-13-20(25)14-16-21/h9-16,22,29H,2-8,17H2,1H3
InChIKeyLILRFLUZUHIQCQ-UHFFFAOYSA-N
XLogP5.85
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.56
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[7,7,7-trifluoro-1-[(4-fluorophenyl)sulfonylamino]heptyl]phenyl]butanoate?
The IUPAC name of methyl 4-[4-[7,7,7-trifluoro-1-[(4-fluorophenyl)sulfonylamino]heptyl]phenyl]butanoate (CID 67580352) is methyl 4-[4-[7,7,7-trifluoro-1-[(4-fluorophenyl)sulfonylamino]heptyl]phenyl]butanoate.
What is the SMILES notation for methyl 4-[4-[7,7,7-trifluoro-1-[(4-fluorophenyl)sulfonylamino]heptyl]phenyl]butanoate?
The canonical SMILES for methyl 4-[4-[7,7,7-trifluoro-1-[(4-fluorophenyl)sulfonylamino]heptyl]phenyl]butanoate is COC(=O)CCCc1ccc(C(CCCCCC(F)(F)F)NS(=O)(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of methyl 4-[4-[7,7,7-trifluoro-1-[(4-fluorophenyl)sulfonylamino]heptyl]phenyl]butanoate?
The InChIKey is LILRFLUZUHIQCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F4NO4S/c1-33-23(30)8-5-6-18-9-11-19(12-10-18)22(7-3-2-4-17-24(26,27)28)29-34(31,32)21-15-13-20(25)14-16-21/h9-16,22,29H,2-8,17H2,1H3.
What are the key properties of methyl 4-[4-[7,7,7-trifluoro-1-[(4-fluorophenyl)sulfonylamino]heptyl]phenyl]butanoate?
methyl 4-[4-[7,7,7-trifluoro-1-[(4-fluorophenyl)sulfonylamino]heptyl]phenyl]butanoate has a molecular weight of 503.56 g/mol, XLogP of 5.85, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[7,7,7-trifluoro-1-[(4-fluorophenyl)sulfonylamino]heptyl]phenyl]butanoate is sourced from PubChem (CID 67580352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).