ethyl 7-[3-[[2,6-dimethyl-4-(trifluoromethyl)phenyl]sulfamoyl]phenyl]heptanoate

C24H30F3NO4S — CID 134247426

IUPACethyl 7-[3-[[2,6-dimethyl-4-(trifluoromethyl)phenyl]sulfamoyl]phenyl]heptanoate
SMILESCCOC(=O)CCCCCCc1cccc(S(=O)(=O)Nc2c(C)cc(C(F)(F)F)cc2C)c1
InChIInChI=1S/C24H30F3NO4S/c1-4-32-22(29)13-8-6-5-7-10-19-11-9-12-21(16-19)33(30,31)28-23-17(2)14-20(15-18(23)3)24(25,26)27/h9,11-12,14-16,28H,4-8,10,13H2,1-3H3
InChIKeyIYNGWKJBBIVOBQ-UHFFFAOYSA-N
MW485.57 g/mol
LogP6.18
Rot. Bonds11

About ethyl 7-[3-[[2,6-dimethyl-4-(trifluoromethyl)phenyl]sulfamoyl]phenyl]heptanoate

ethyl 7-[3-[[2,6-dimethyl-4-(trifluoromethyl)phenyl]sulfamoyl]phenyl]heptanoate (PubChem CID 134247426) has the molecular formula C24H30F3NO4S and a molecular weight of 485.57 g/mol. Its IUPAC name is ethyl 7-[3-[[2,6-dimethyl-4-(trifluoromethyl)phenyl]sulfamoyl]phenyl]heptanoate.

Molecular Properties

Compound Nameethyl 7-[3-[[2,6-dimethyl-4-(trifluoromethyl)phenyl]sulfamoyl]phenyl]heptanoate
PubChem CID134247426
Molecular FormulaC24H30F3NO4S
Molecular Weight485.57 g/mol
Exact Mass485.18
IUPAC Nameethyl 7-[3-[[2,6-dimethyl-4-(trifluoromethyl)phenyl]sulfamoyl]phenyl]heptanoate
SMILESCCOC(=O)CCCCCCc1cccc(S(=O)(=O)Nc2c(C)cc(C(F)(F)F)cc2C)c1
InChIInChI=1S/C24H30F3NO4S/c1-4-32-22(29)13-8-6-5-7-10-19-11-9-12-21(16-19)33(30,31)28-23-17(2)14-20(15-18(23)3)24(25,26)27/h9,11-12,14-16,28H,4-8,10,13H2,1-3H3
InChIKeyIYNGWKJBBIVOBQ-UHFFFAOYSA-N
XLogP6.18
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.57
LogP ≤ 56.18
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 ethyl 7-[3-[[2,6-dimethyl-4-(trifluoromethyl)phenyl]sulfamoyl]phenyl]heptanoate?
The IUPAC name of ethyl 7-[3-[[2,6-dimethyl-4-(trifluoromethyl)phenyl]sulfamoyl]phenyl]heptanoate (CID 134247426) is ethyl 7-[3-[[2,6-dimethyl-4-(trifluoromethyl)phenyl]sulfamoyl]phenyl]heptanoate.
What is the SMILES notation for ethyl 7-[3-[[2,6-dimethyl-4-(trifluoromethyl)phenyl]sulfamoyl]phenyl]heptanoate?
The canonical SMILES for ethyl 7-[3-[[2,6-dimethyl-4-(trifluoromethyl)phenyl]sulfamoyl]phenyl]heptanoate is CCOC(=O)CCCCCCc1cccc(S(=O)(=O)Nc2c(C)cc(C(F)(F)F)cc2C)c1.
What is the InChIKey of ethyl 7-[3-[[2,6-dimethyl-4-(trifluoromethyl)phenyl]sulfamoyl]phenyl]heptanoate?
The InChIKey is IYNGWKJBBIVOBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F3NO4S/c1-4-32-22(29)13-8-6-5-7-10-19-11-9-12-21(16-19)33(30,31)28-23-17(2)14-20(15-18(23)3)24(25,26)27/h9,11-12,14-16,28H,4-8,10,13H2,1-3H3.
What are the key properties of ethyl 7-[3-[[2,6-dimethyl-4-(trifluoromethyl)phenyl]sulfamoyl]phenyl]heptanoate?
ethyl 7-[3-[[2,6-dimethyl-4-(trifluoromethyl)phenyl]sulfamoyl]phenyl]heptanoate has a molecular weight of 485.57 g/mol, XLogP of 6.18, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[3-[[2,6-dimethyl-4-(trifluoromethyl)phenyl]sulfamoyl]phenyl]heptanoate is sourced from PubChem (CID 134247426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).