N-[4-[4-(dimethylamino)butoxy]phenyl]-N-ethyl-4-(trifluoromethyl)benzenesulfonamide

C21H27F3N2O3S — CID 10160713

IUPACN-[4-[4-(dimethylamino)butoxy]phenyl]-N-ethyl-4-(trifluoromethyl)benzenesulfonamide
SMILESCCN(c1ccc(OCCCCN(C)C)cc1)S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H27F3N2O3S/c1-4-26(30(27,28)20-13-7-17(8-14-20)21(22,23)24)18-9-11-19(12-10-18)29-16-6-5-15-25(2)3/h7-14H,4-6,15-16H2,1-3H3
InChIKeyUQNXRYMCAXUTSO-UHFFFAOYSA-N
MW444.52 g/mol
LogP4.64
Rot. Bonds10

About N-[4-[4-(dimethylamino)butoxy]phenyl]-N-ethyl-4-(trifluoromethyl)benzenesulfonamide

N-[4-[4-(dimethylamino)butoxy]phenyl]-N-ethyl-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 10160713) has the molecular formula C21H27F3N2O3S and a molecular weight of 444.52 g/mol. Its IUPAC name is N-[4-[4-(dimethylamino)butoxy]phenyl]-N-ethyl-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[4-[4-(dimethylamino)butoxy]phenyl]-N-ethyl-4-(trifluoromethyl)benzenesulfonamide
PubChem CID10160713
Molecular FormulaC21H27F3N2O3S
Molecular Weight444.52 g/mol
Exact Mass444.17
IUPAC NameN-[4-[4-(dimethylamino)butoxy]phenyl]-N-ethyl-4-(trifluoromethyl)benzenesulfonamide
SMILESCCN(c1ccc(OCCCCN(C)C)cc1)S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H27F3N2O3S/c1-4-26(30(27,28)20-13-7-17(8-14-20)21(22,23)24)18-9-11-19(12-10-18)29-16-6-5-15-25(2)3/h7-14H,4-6,15-16H2,1-3H3
InChIKeyUQNXRYMCAXUTSO-UHFFFAOYSA-N
XLogP4.64
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.52
LogP ≤ 54.64
H-Bond Donors ≤ 50
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]phenyl]-N-ethyl-4-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[4-[4-(dimethylamino)butoxy]phenyl]-N-ethyl-4-(trifluoromethyl)benzenesulfonamide (CID 10160713) is N-[4-[4-(dimethylamino)butoxy]phenyl]-N-ethyl-4-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[4-[4-(dimethylamino)butoxy]phenyl]-N-ethyl-4-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[4-[4-(dimethylamino)butoxy]phenyl]-N-ethyl-4-(trifluoromethyl)benzenesulfonamide is CCN(c1ccc(OCCCCN(C)C)cc1)S(=O)(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[4-[4-(dimethylamino)butoxy]phenyl]-N-ethyl-4-(trifluoromethyl)benzenesulfonamide?
The InChIKey is UQNXRYMCAXUTSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F3N2O3S/c1-4-26(30(27,28)20-13-7-17(8-14-20)21(22,23)24)18-9-11-19(12-10-18)29-16-6-5-15-25(2)3/h7-14H,4-6,15-16H2,1-3H3.
What are the key properties of N-[4-[4-(dimethylamino)butoxy]phenyl]-N-ethyl-4-(trifluoromethyl)benzenesulfonamide?
N-[4-[4-(dimethylamino)butoxy]phenyl]-N-ethyl-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 444.52 g/mol, XLogP of 4.64, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(dimethylamino)butoxy]phenyl]-N-ethyl-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 10160713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).