N-[4-[5-(diethylamino)-5-methylhexyl]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide

C25H41F3N2O2S — CID 22567916

IUPACN-[4-[5-(diethylamino)-5-methylhexyl]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide
SMILESCCN(CC)C(C)(C)CCCCC1CCC(N(C)S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C25H41F3N2O2S/c1-6-30(7-2)24(3,4)19-9-8-10-20-11-15-22(16-12-20)29(5)33(31,32)23-17-13-21(14-18-23)25(26,27)28/h13-14,17-18,20,22H,6-12,15-16,19H2,1-5H3
InChIKeyKHIFRQHKENLDSJ-UHFFFAOYSA-N
MW490.68 g/mol
LogP6.57
Rot. Bonds11

About N-[4-[5-(diethylamino)-5-methylhexyl]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide

N-[4-[5-(diethylamino)-5-methylhexyl]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 22567916) has the molecular formula C25H41F3N2O2S and a molecular weight of 490.68 g/mol. Its IUPAC name is N-[4-[5-(diethylamino)-5-methylhexyl]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[4-[5-(diethylamino)-5-methylhexyl]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide
PubChem CID22567916
Molecular FormulaC25H41F3N2O2S
Molecular Weight490.68 g/mol
Exact Mass490.28
IUPAC NameN-[4-[5-(diethylamino)-5-methylhexyl]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide
SMILESCCN(CC)C(C)(C)CCCCC1CCC(N(C)S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C25H41F3N2O2S/c1-6-30(7-2)24(3,4)19-9-8-10-20-11-15-22(16-12-20)29(5)33(31,32)23-17-13-21(14-18-23)25(26,27)28/h13-14,17-18,20,22H,6-12,15-16,19H2,1-5H3
InChIKeyKHIFRQHKENLDSJ-UHFFFAOYSA-N
XLogP6.57
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.68
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 N-[4-[5-(diethylamino)-5-methylhexyl]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[4-[5-(diethylamino)-5-methylhexyl]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide (CID 22567916) is N-[4-[5-(diethylamino)-5-methylhexyl]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[4-[5-(diethylamino)-5-methylhexyl]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[4-[5-(diethylamino)-5-methylhexyl]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide is CCN(CC)C(C)(C)CCCCC1CCC(N(C)S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of N-[4-[5-(diethylamino)-5-methylhexyl]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide?
The InChIKey is KHIFRQHKENLDSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41F3N2O2S/c1-6-30(7-2)24(3,4)19-9-8-10-20-11-15-22(16-12-20)29(5)33(31,32)23-17-13-21(14-18-23)25(26,27)28/h13-14,17-18,20,22H,6-12,15-16,19H2,1-5H3.
What are the key properties of N-[4-[5-(diethylamino)-5-methylhexyl]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide?
N-[4-[5-(diethylamino)-5-methylhexyl]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 490.68 g/mol, XLogP of 6.57, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-(diethylamino)-5-methylhexyl]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 22567916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).