methyl 4-[4-[6,6,6-trifluoro-1-[(4-fluorophenyl)sulfonylamino]hexyl]phenyl]butanoate

C23H27F4NO4S — CID 67579712

IUPACmethyl 4-[4-[6,6,6-trifluoro-1-[(4-fluorophenyl)sulfonylamino]hexyl]phenyl]butanoate
SMILESCOC(=O)CCCc1ccc(C(CCCCC(F)(F)F)NS(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C23H27F4NO4S/c1-32-22(29)7-4-5-17-8-10-18(11-9-17)21(6-2-3-16-23(25,26)27)28-33(30,31)20-14-12-19(24)13-15-20/h8-15,21,28H,2-7,16H2,1H3
InChIKeyWJVRWKKYSAXNMB-UHFFFAOYSA-N
MW489.53 g/mol
LogP5.46
Rot. Bonds12

About methyl 4-[4-[6,6,6-trifluoro-1-[(4-fluorophenyl)sulfonylamino]hexyl]phenyl]butanoate

methyl 4-[4-[6,6,6-trifluoro-1-[(4-fluorophenyl)sulfonylamino]hexyl]phenyl]butanoate (PubChem CID 67579712) has the molecular formula C23H27F4NO4S and a molecular weight of 489.53 g/mol. Its IUPAC name is methyl 4-[4-[6,6,6-trifluoro-1-[(4-fluorophenyl)sulfonylamino]hexyl]phenyl]butanoate.

Molecular Properties

Compound Namemethyl 4-[4-[6,6,6-trifluoro-1-[(4-fluorophenyl)sulfonylamino]hexyl]phenyl]butanoate
PubChem CID67579712
Molecular FormulaC23H27F4NO4S
Molecular Weight489.53 g/mol
Exact Mass489.16
IUPAC Namemethyl 4-[4-[6,6,6-trifluoro-1-[(4-fluorophenyl)sulfonylamino]hexyl]phenyl]butanoate
SMILESCOC(=O)CCCc1ccc(C(CCCCC(F)(F)F)NS(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C23H27F4NO4S/c1-32-22(29)7-4-5-17-8-10-18(11-9-17)21(6-2-3-16-23(25,26)27)28-33(30,31)20-14-12-19(24)13-15-20/h8-15,21,28H,2-7,16H2,1H3
InChIKeyWJVRWKKYSAXNMB-UHFFFAOYSA-N
XLogP5.46
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.53
LogP ≤ 55.46
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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Related Compounds

methyl 4-[4-[1-[(4-chlorophenyl)sulfonylamino]-3-(4-fluorophenyl)propyl]phenyl]butanoate
CID 23353815
methyl 4-[5-[6,6,6-trifluoro-1-[(4-fluorophenyl)sulfonylamino]hexyl]thiophen-2-yl]butanoate
CID 67579333
methyl 7-(4-fluorophenyl)-7-[(4-methoxyphenyl)sulfonylamino]heptanoate
CID 139616866
methyl 4-[4-[1-[(4-chlorophenyl)sulfonylamino]-6-fluorohexyl]phenyl]butanoate
CID 67579791
methyl 9-[(4-fluorophenyl)sulfonylamino]-9-phenylnonanoate
CID 139616966
methyl 4-[4-[1-[(4-bromophenyl)sulfonylamino]heptyl]phenyl]butanoate
CID 23353836
methyl 4-[4-[1-[(4-chlorophenyl)sulfonylamino]-5-cyclohexylpentyl]phenyl]butanoate
CID 10602029
methyl 8-(4-fluorophenyl)-8-[[3-(trifluoromethyl)phenyl]sulfonylamino]octanoate
CID 139616929
methyl 5-[4-[1-[(4-chlorophenyl)sulfonylamino]-5-methylhexyl]phenyl]pentanoate
CID 23353761
methyl 4-[4-[1-(benzenesulfonamido)-2-phenylethyl]phenyl]butanoate
CID 23353880
ethyl 4-[4-[1-[(4-chlorophenyl)sulfonylamino]hexyl]phenyl]butanoate
CID 23353907
7-(4-fluorophenyl)-7-[(4-methylphenyl)sulfonylamino]heptanoic acid
CID 139616882

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[6,6,6-trifluoro-1-[(4-fluorophenyl)sulfonylamino]hexyl]phenyl]butanoate?
The IUPAC name of methyl 4-[4-[6,6,6-trifluoro-1-[(4-fluorophenyl)sulfonylamino]hexyl]phenyl]butanoate (CID 67579712) is methyl 4-[4-[6,6,6-trifluoro-1-[(4-fluorophenyl)sulfonylamino]hexyl]phenyl]butanoate.
What is the SMILES notation for methyl 4-[4-[6,6,6-trifluoro-1-[(4-fluorophenyl)sulfonylamino]hexyl]phenyl]butanoate?
The canonical SMILES for methyl 4-[4-[6,6,6-trifluoro-1-[(4-fluorophenyl)sulfonylamino]hexyl]phenyl]butanoate is COC(=O)CCCc1ccc(C(CCCCC(F)(F)F)NS(=O)(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of methyl 4-[4-[6,6,6-trifluoro-1-[(4-fluorophenyl)sulfonylamino]hexyl]phenyl]butanoate?
The InChIKey is WJVRWKKYSAXNMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F4NO4S/c1-32-22(29)7-4-5-17-8-10-18(11-9-17)21(6-2-3-16-23(25,26)27)28-33(30,31)20-14-12-19(24)13-15-20/h8-15,21,28H,2-7,16H2,1H3.
What are the key properties of methyl 4-[4-[6,6,6-trifluoro-1-[(4-fluorophenyl)sulfonylamino]hexyl]phenyl]butanoate?
methyl 4-[4-[6,6,6-trifluoro-1-[(4-fluorophenyl)sulfonylamino]hexyl]phenyl]butanoate has a molecular weight of 489.53 g/mol, XLogP of 5.46, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[6,6,6-trifluoro-1-[(4-fluorophenyl)sulfonylamino]hexyl]phenyl]butanoate is sourced from PubChem (CID 67579712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).