methyl 4-[(1R)-2-propyl-1-[[3-(trifluoromethyl)phenyl]sulfonylamino]hex-2-enyl]benzoate

C24H28F3NO4S — CID 6636135

IUPACmethyl 4-[(1R)-2-propyl-1-[[3-(trifluoromethyl)phenyl]sulfonylamino]hex-2-enyl]benzoate
SMILESCCCC=C(CCC)[C@@H](NS(=O)(=O)c1cccc(C(F)(F)F)c1)c1ccc(C(=O)OC)cc1
InChIInChI=1S/C24H28F3NO4S/c1-4-6-9-17(8-5-2)22(18-12-14-19(15-13-18)23(29)32-3)28-33(30,31)21-11-7-10-20(16-21)24(25,26)27/h7,9-16,22,28H,4-6,8H2,1-3H3/t22-/m1/s1
InChIKeyJUXSNGDRQUFCCD-JOCHJYFZSA-N
MW483.55 g/mol
LogP6.04
Rot. Bonds10

About methyl 4-[(1R)-2-propyl-1-[[3-(trifluoromethyl)phenyl]sulfonylamino]hex-2-enyl]benzoate

methyl 4-[(1R)-2-propyl-1-[[3-(trifluoromethyl)phenyl]sulfonylamino]hex-2-enyl]benzoate (PubChem CID 6636135) has the molecular formula C24H28F3NO4S and a molecular weight of 483.55 g/mol. Its IUPAC name is methyl 4-[(1R)-2-propyl-1-[[3-(trifluoromethyl)phenyl]sulfonylamino]hex-2-enyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(1R)-2-propyl-1-[[3-(trifluoromethyl)phenyl]sulfonylamino]hex-2-enyl]benzoate
PubChem CID6636135
Molecular FormulaC24H28F3NO4S
Molecular Weight483.55 g/mol
Exact Mass483.17
IUPAC Namemethyl 4-[(1R)-2-propyl-1-[[3-(trifluoromethyl)phenyl]sulfonylamino]hex-2-enyl]benzoate
SMILESCCCC=C(CCC)[C@@H](NS(=O)(=O)c1cccc(C(F)(F)F)c1)c1ccc(C(=O)OC)cc1
InChIInChI=1S/C24H28F3NO4S/c1-4-6-9-17(8-5-2)22(18-12-14-19(15-13-18)23(29)32-3)28-33(30,31)21-11-7-10-20(16-21)24(25,26)27/h7,9-16,22,28H,4-6,8H2,1-3H3/t22-/m1/s1
InChIKeyJUXSNGDRQUFCCD-JOCHJYFZSA-N
XLogP6.04
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.55
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 4-[(1R)-2-propyl-1-[[3-(trifluoromethyl)phenyl]sulfonylamino]hex-2-enyl]benzoate with MolForge

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Related Compounds

N-[(1R)-1-(4-phenylphenyl)-2-propylhex-2-enyl]-4-(trifluoromethyl)benzenesulfonamide
CID 6636148
methyl 4-[[[3-(trifluoromethyl)phenyl]sulfonylamino]methyl]benzoate
CID 46556509
(2S,3R)-3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]pentanoate
CID 2341191
(2R)-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]pentanoic acid
CID 104935432
methyl 3-methyl-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzoate
CID 24651236
ethyl 4-[1-[4-(trifluoromethyl)phenyl]ethylsulfamoyl]benzoate
CID 46596027
methyl 8-(4-fluorophenyl)-8-[[3-(trifluoromethyl)phenyl]sulfonylamino]octanoate
CID 139616929
N-[1-(4-fluorophenyl)-2-methylpropyl]-3-(trifluoromethyl)benzenesulfonamide
CID 18286971
2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanethioamide
CID 61124235
methyl 3-[(ethylsulfonylamino)methyl]-5-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzoate
CID 42170775
N-(2-phenylpropyl)-3-(trifluoromethyl)benzenesulfonamide
CID 43012056
methyl 4-[3-(trifluoromethyl)phenyl]benzoate
CID 1393419

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1R)-2-propyl-1-[[3-(trifluoromethyl)phenyl]sulfonylamino]hex-2-enyl]benzoate?
The IUPAC name of methyl 4-[(1R)-2-propyl-1-[[3-(trifluoromethyl)phenyl]sulfonylamino]hex-2-enyl]benzoate (CID 6636135) is methyl 4-[(1R)-2-propyl-1-[[3-(trifluoromethyl)phenyl]sulfonylamino]hex-2-enyl]benzoate.
What is the SMILES notation for methyl 4-[(1R)-2-propyl-1-[[3-(trifluoromethyl)phenyl]sulfonylamino]hex-2-enyl]benzoate?
The canonical SMILES for methyl 4-[(1R)-2-propyl-1-[[3-(trifluoromethyl)phenyl]sulfonylamino]hex-2-enyl]benzoate is CCCC=C(CCC)[C@@H](NS(=O)(=O)c1cccc(C(F)(F)F)c1)c1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[(1R)-2-propyl-1-[[3-(trifluoromethyl)phenyl]sulfonylamino]hex-2-enyl]benzoate?
The InChIKey is JUXSNGDRQUFCCD-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H28F3NO4S/c1-4-6-9-17(8-5-2)22(18-12-14-19(15-13-18)23(29)32-3)28-33(30,31)21-11-7-10-20(16-21)24(25,26)27/h7,9-16,22,28H,4-6,8H2,1-3H3/t22-/m1/s1.
What are the key properties of methyl 4-[(1R)-2-propyl-1-[[3-(trifluoromethyl)phenyl]sulfonylamino]hex-2-enyl]benzoate?
methyl 4-[(1R)-2-propyl-1-[[3-(trifluoromethyl)phenyl]sulfonylamino]hex-2-enyl]benzoate has a molecular weight of 483.55 g/mol, XLogP of 6.04, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1R)-2-propyl-1-[[3-(trifluoromethyl)phenyl]sulfonylamino]hex-2-enyl]benzoate is sourced from PubChem (CID 6636135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).