N-[[4-[4-(dimethylamino)butoxy]cyclohexyl]methyl]-4-(trifluoromethyl)benzenesulfonamide

C20H31F3N2O3S — CID 91476936

IUPACN-[[4-[4-(dimethylamino)butoxy]cyclohexyl]methyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESCN(C)CCCCOC1CCC(CNS(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C20H31F3N2O3S/c1-25(2)13-3-4-14-28-18-9-5-16(6-10-18)15-24-29(26,27)19-11-7-17(8-12-19)20(21,22)23/h7-8,11-12,16,18,24H,3-6,9-10,13-15H2,1-2H3
InChIKeyJCIWJJJLNJFHAE-UHFFFAOYSA-N
MW436.54 g/mol
LogP3.90
Rot. Bonds10

About N-[[4-[4-(dimethylamino)butoxy]cyclohexyl]methyl]-4-(trifluoromethyl)benzenesulfonamide

N-[[4-[4-(dimethylamino)butoxy]cyclohexyl]methyl]-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 91476936) has the molecular formula C20H31F3N2O3S and a molecular weight of 436.54 g/mol. Its IUPAC name is N-[[4-[4-(dimethylamino)butoxy]cyclohexyl]methyl]-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[[4-[4-(dimethylamino)butoxy]cyclohexyl]methyl]-4-(trifluoromethyl)benzenesulfonamide
PubChem CID91476936
Molecular FormulaC20H31F3N2O3S
Molecular Weight436.54 g/mol
Exact Mass436.20
IUPAC NameN-[[4-[4-(dimethylamino)butoxy]cyclohexyl]methyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESCN(C)CCCCOC1CCC(CNS(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C20H31F3N2O3S/c1-25(2)13-3-4-14-28-18-9-5-16(6-10-18)15-24-29(26,27)19-11-7-17(8-12-19)20(21,22)23/h7-8,11-12,16,18,24H,3-6,9-10,13-15H2,1-2H3
InChIKeyJCIWJJJLNJFHAE-UHFFFAOYSA-N
XLogP3.90
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.54
LogP ≤ 53.90
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 N-[[4-[4-(dimethylamino)butoxy]cyclohexyl]methyl]-4-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[[4-[4-(dimethylamino)butoxy]cyclohexyl]methyl]-4-(trifluoromethyl)benzenesulfonamide (CID 91476936) is N-[[4-[4-(dimethylamino)butoxy]cyclohexyl]methyl]-4-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[[4-[4-(dimethylamino)butoxy]cyclohexyl]methyl]-4-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[[4-[4-(dimethylamino)butoxy]cyclohexyl]methyl]-4-(trifluoromethyl)benzenesulfonamide is CN(C)CCCCOC1CCC(CNS(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of N-[[4-[4-(dimethylamino)butoxy]cyclohexyl]methyl]-4-(trifluoromethyl)benzenesulfonamide?
The InChIKey is JCIWJJJLNJFHAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31F3N2O3S/c1-25(2)13-3-4-14-28-18-9-5-16(6-10-18)15-24-29(26,27)19-11-7-17(8-12-19)20(21,22)23/h7-8,11-12,16,18,24H,3-6,9-10,13-15H2,1-2H3.
What are the key properties of N-[[4-[4-(dimethylamino)butoxy]cyclohexyl]methyl]-4-(trifluoromethyl)benzenesulfonamide?
N-[[4-[4-(dimethylamino)butoxy]cyclohexyl]methyl]-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 436.54 g/mol, XLogP of 3.90, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[4-(dimethylamino)butoxy]cyclohexyl]methyl]-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 91476936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).