N-[4-[4-(diethylamino)butoxy]phenyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide

C22H29F3N2O3S — CID 10298134

IUPACN-[4-[4-(diethylamino)butoxy]phenyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide
SMILESCCN(CC)CCCCOc1ccc(N(C)S(=O)(=O)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C22H29F3N2O3S/c1-4-27(5-2)16-6-7-17-30-20-12-10-19(11-13-20)26(3)31(28,29)21-14-8-18(9-15-21)22(23,24)25/h8-15H,4-7,16-17H2,1-3H3
InChIKeyVVGKXBSWMPHYEN-UHFFFAOYSA-N
MW458.55 g/mol
LogP5.03
Rot. Bonds11

About N-[4-[4-(diethylamino)butoxy]phenyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide

N-[4-[4-(diethylamino)butoxy]phenyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 10298134) has the molecular formula C22H29F3N2O3S and a molecular weight of 458.55 g/mol. Its IUPAC name is N-[4-[4-(diethylamino)butoxy]phenyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[4-[4-(diethylamino)butoxy]phenyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide
PubChem CID10298134
Molecular FormulaC22H29F3N2O3S
Molecular Weight458.55 g/mol
Exact Mass458.19
IUPAC NameN-[4-[4-(diethylamino)butoxy]phenyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide
SMILESCCN(CC)CCCCOc1ccc(N(C)S(=O)(=O)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C22H29F3N2O3S/c1-4-27(5-2)16-6-7-17-30-20-12-10-19(11-13-20)26(3)31(28,29)21-14-8-18(9-15-21)22(23,24)25/h8-15H,4-7,16-17H2,1-3H3
InChIKeyVVGKXBSWMPHYEN-UHFFFAOYSA-N
XLogP5.03
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.55
LogP ≤ 55.03
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-(diethylamino)butoxy]phenyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[4-[4-(diethylamino)butoxy]phenyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide (CID 10298134) is N-[4-[4-(diethylamino)butoxy]phenyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[4-[4-(diethylamino)butoxy]phenyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[4-[4-(diethylamino)butoxy]phenyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide is CCN(CC)CCCCOc1ccc(N(C)S(=O)(=O)c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of N-[4-[4-(diethylamino)butoxy]phenyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide?
The InChIKey is VVGKXBSWMPHYEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F3N2O3S/c1-4-27(5-2)16-6-7-17-30-20-12-10-19(11-13-20)26(3)31(28,29)21-14-8-18(9-15-21)22(23,24)25/h8-15H,4-7,16-17H2,1-3H3.
What are the key properties of N-[4-[4-(diethylamino)butoxy]phenyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide?
N-[4-[4-(diethylamino)butoxy]phenyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 458.55 g/mol, XLogP of 5.03, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(diethylamino)butoxy]phenyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 10298134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).