N-methyl-N-[4-[5-[methyl(prop-2-enyl)amino]pentyl]cyclohexyl]-4-(trifluoromethyl)benzenesulfonamide

C23H35F3N2O2S — CID 22567773

IUPACN-methyl-N-[4-[5-[methyl(prop-2-enyl)amino]pentyl]cyclohexyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESC=CCN(C)CCCCCC1CCC(N(C)S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C23H35F3N2O2S/c1-4-17-27(2)18-7-5-6-8-19-9-13-21(14-10-19)28(3)31(29,30)22-15-11-20(12-16-22)23(24,25)26/h4,11-12,15-16,19,21H,1,5-10,13-14,17-18H2,2-3H3
InChIKeyNHSFYDHCWSMLJA-UHFFFAOYSA-N
MW460.61 g/mol
LogP5.56
Rot. Bonds11

About N-methyl-N-[4-[5-[methyl(prop-2-enyl)amino]pentyl]cyclohexyl]-4-(trifluoromethyl)benzenesulfonamide

N-methyl-N-[4-[5-[methyl(prop-2-enyl)amino]pentyl]cyclohexyl]-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 22567773) has the molecular formula C23H35F3N2O2S and a molecular weight of 460.61 g/mol. Its IUPAC name is N-methyl-N-[4-[5-[methyl(prop-2-enyl)amino]pentyl]cyclohexyl]-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-methyl-N-[4-[5-[methyl(prop-2-enyl)amino]pentyl]cyclohexyl]-4-(trifluoromethyl)benzenesulfonamide
PubChem CID22567773
Molecular FormulaC23H35F3N2O2S
Molecular Weight460.61 g/mol
Exact Mass460.24
IUPAC NameN-methyl-N-[4-[5-[methyl(prop-2-enyl)amino]pentyl]cyclohexyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESC=CCN(C)CCCCCC1CCC(N(C)S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C23H35F3N2O2S/c1-4-17-27(2)18-7-5-6-8-19-9-13-21(14-10-19)28(3)31(29,30)22-15-11-20(12-16-22)23(24,25)26/h4,11-12,15-16,19,21H,1,5-10,13-14,17-18H2,2-3H3
InChIKeyNHSFYDHCWSMLJA-UHFFFAOYSA-N
XLogP5.56
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.61
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[5-[methyl(prop-2-enyl)amino]pentyl]cyclohexyl]-4-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-methyl-N-[4-[5-[methyl(prop-2-enyl)amino]pentyl]cyclohexyl]-4-(trifluoromethyl)benzenesulfonamide (CID 22567773) is N-methyl-N-[4-[5-[methyl(prop-2-enyl)amino]pentyl]cyclohexyl]-4-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-methyl-N-[4-[5-[methyl(prop-2-enyl)amino]pentyl]cyclohexyl]-4-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-methyl-N-[4-[5-[methyl(prop-2-enyl)amino]pentyl]cyclohexyl]-4-(trifluoromethyl)benzenesulfonamide is C=CCN(C)CCCCCC1CCC(N(C)S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of N-methyl-N-[4-[5-[methyl(prop-2-enyl)amino]pentyl]cyclohexyl]-4-(trifluoromethyl)benzenesulfonamide?
The InChIKey is NHSFYDHCWSMLJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35F3N2O2S/c1-4-17-27(2)18-7-5-6-8-19-9-13-21(14-10-19)28(3)31(29,30)22-15-11-20(12-16-22)23(24,25)26/h4,11-12,15-16,19,21H,1,5-10,13-14,17-18H2,2-3H3.
What are the key properties of N-methyl-N-[4-[5-[methyl(prop-2-enyl)amino]pentyl]cyclohexyl]-4-(trifluoromethyl)benzenesulfonamide?
N-methyl-N-[4-[5-[methyl(prop-2-enyl)amino]pentyl]cyclohexyl]-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 460.61 g/mol, XLogP of 5.56, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[4-[5-[methyl(prop-2-enyl)amino]pentyl]cyclohexyl]-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 22567773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).