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

C23H37F3N2O2S — CID 22567752

IUPACN-[4-[5-(diethylamino)pentyl]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide
SMILESCCN(CC)CCCCCC1CCC(N(C)S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C23H37F3N2O2S/c1-4-28(5-2)18-8-6-7-9-19-10-14-21(15-11-19)27(3)31(29,30)22-16-12-20(13-17-22)23(24,25)26/h12-13,16-17,19,21H,4-11,14-15,18H2,1-3H3
InChIKeyNJPKKNHLXHTMLK-UHFFFAOYSA-N
MW462.62 g/mol
LogP5.79
Rot. Bonds11

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

N-[4-[5-(diethylamino)pentyl]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 22567752) has the molecular formula C23H37F3N2O2S and a molecular weight of 462.62 g/mol. Its IUPAC name is N-[4-[5-(diethylamino)pentyl]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[4-[5-(diethylamino)pentyl]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide
PubChem CID22567752
Molecular FormulaC23H37F3N2O2S
Molecular Weight462.62 g/mol
Exact Mass462.25
IUPAC NameN-[4-[5-(diethylamino)pentyl]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide
SMILESCCN(CC)CCCCCC1CCC(N(C)S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C23H37F3N2O2S/c1-4-28(5-2)18-8-6-7-9-19-10-14-21(15-11-19)27(3)31(29,30)22-16-12-20(13-17-22)23(24,25)26/h12-13,16-17,19,21H,4-11,14-15,18H2,1-3H3
InChIKeyNJPKKNHLXHTMLK-UHFFFAOYSA-N
XLogP5.79
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.62
LogP ≤ 55.79
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)pentyl]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[4-[5-(diethylamino)pentyl]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide (CID 22567752) is N-[4-[5-(diethylamino)pentyl]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[4-[5-(diethylamino)pentyl]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[4-[5-(diethylamino)pentyl]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide is CCN(CC)CCCCCC1CCC(N(C)S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of N-[4-[5-(diethylamino)pentyl]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide?
The InChIKey is NJPKKNHLXHTMLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37F3N2O2S/c1-4-28(5-2)18-8-6-7-9-19-10-14-21(15-11-19)27(3)31(29,30)22-16-12-20(13-17-22)23(24,25)26/h12-13,16-17,19,21H,4-11,14-15,18H2,1-3H3.
What are the key properties of N-[4-[5-(diethylamino)pentyl]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide?
N-[4-[5-(diethylamino)pentyl]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 462.62 g/mol, XLogP of 5.79, 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)pentyl]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 22567752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).