N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]-4-(trifluoromethyl)benzenesulfonamide

C24H37F3N2O3S — CID 22567674

IUPACN-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESC=CCN(C)CCCCCCOC1CCC(N(C)S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C24H37F3N2O3S/c1-4-17-28(2)18-7-5-6-8-19-32-22-13-11-21(12-14-22)29(3)33(30,31)23-15-9-20(10-16-23)24(25,26)27/h4,9-10,15-16,21-22H,1,5-8,11-14,17-19H2,2-3H3
InChIKeyLFBYDYOOEBTGKS-UHFFFAOYSA-N
MW490.63 g/mol
LogP5.33
Rot. Bonds13

About N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]-4-(trifluoromethyl)benzenesulfonamide

N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 22567674) has the molecular formula C24H37F3N2O3S and a molecular weight of 490.63 g/mol. Its IUPAC name is N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]-4-(trifluoromethyl)benzenesulfonamide
PubChem CID22567674
Molecular FormulaC24H37F3N2O3S
Molecular Weight490.63 g/mol
Exact Mass490.25
IUPAC NameN-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESC=CCN(C)CCCCCCOC1CCC(N(C)S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C24H37F3N2O3S/c1-4-17-28(2)18-7-5-6-8-19-32-22-13-11-21(12-14-22)29(3)33(30,31)23-15-9-20(10-16-23)24(25,26)27/h4,9-10,15-16,21-22H,1,5-8,11-14,17-19H2,2-3H3
InChIKeyLFBYDYOOEBTGKS-UHFFFAOYSA-N
XLogP5.33
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.63
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]-4-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]-4-(trifluoromethyl)benzenesulfonamide (CID 22567674) is N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]-4-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]-4-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]-4-(trifluoromethyl)benzenesulfonamide is C=CCN(C)CCCCCCOC1CCC(N(C)S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]-4-(trifluoromethyl)benzenesulfonamide?
The InChIKey is LFBYDYOOEBTGKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37F3N2O3S/c1-4-17-28(2)18-7-5-6-8-19-32-22-13-11-21(12-14-22)29(3)33(30,31)23-15-9-20(10-16-23)24(25,26)27/h4,9-10,15-16,21-22H,1,5-8,11-14,17-19H2,2-3H3.
What are the key properties of N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]-4-(trifluoromethyl)benzenesulfonamide?
N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 490.63 g/mol, XLogP of 5.33, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 22567674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).