4-[2-[ethyl(2-methoxyethyl)amino]phenyl]sulfonyl-2-(trifluoromethyl)aniline

C18H21F3N2O3S — CID 57251949

IUPAC4-[2-[ethyl(2-methoxyethyl)amino]phenyl]sulfonyl-2-(trifluoromethyl)aniline
SMILESCCN(CCOC)c1ccccc1S(=O)(=O)c1ccc(N)c(C(F)(F)F)c1
InChIInChI=1S/C18H21F3N2O3S/c1-3-23(10-11-26-2)16-6-4-5-7-17(16)27(24,25)13-8-9-15(22)14(12-13)18(19,20)21/h4-9,12H,3,10-11,22H2,1-2H3
InChIKeyLOQLNJFUYFPVDD-UHFFFAOYSA-N
MW402.44 g/mol
LogP3.59
Rot. Bonds7

About 4-[2-[ethyl(2-methoxyethyl)amino]phenyl]sulfonyl-2-(trifluoromethyl)aniline

4-[2-[ethyl(2-methoxyethyl)amino]phenyl]sulfonyl-2-(trifluoromethyl)aniline (PubChem CID 57251949) has the molecular formula C18H21F3N2O3S and a molecular weight of 402.44 g/mol. Its IUPAC name is 4-[2-[ethyl(2-methoxyethyl)amino]phenyl]sulfonyl-2-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-[2-[ethyl(2-methoxyethyl)amino]phenyl]sulfonyl-2-(trifluoromethyl)aniline
PubChem CID57251949
Molecular FormulaC18H21F3N2O3S
Molecular Weight402.44 g/mol
Exact Mass402.12
IUPAC Name4-[2-[ethyl(2-methoxyethyl)amino]phenyl]sulfonyl-2-(trifluoromethyl)aniline
SMILESCCN(CCOC)c1ccccc1S(=O)(=O)c1ccc(N)c(C(F)(F)F)c1
InChIInChI=1S/C18H21F3N2O3S/c1-3-23(10-11-26-2)16-6-4-5-7-17(16)27(24,25)13-8-9-15(22)14(12-13)18(19,20)21/h4-9,12H,3,10-11,22H2,1-2H3
InChIKeyLOQLNJFUYFPVDD-UHFFFAOYSA-N
XLogP3.59
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.44
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[ethyl(2-methoxyethyl)amino]phenyl]sulfonyl-2-(trifluoromethyl)aniline?
The IUPAC name of 4-[2-[ethyl(2-methoxyethyl)amino]phenyl]sulfonyl-2-(trifluoromethyl)aniline (CID 57251949) is 4-[2-[ethyl(2-methoxyethyl)amino]phenyl]sulfonyl-2-(trifluoromethyl)aniline.
What is the SMILES notation for 4-[2-[ethyl(2-methoxyethyl)amino]phenyl]sulfonyl-2-(trifluoromethyl)aniline?
The canonical SMILES for 4-[2-[ethyl(2-methoxyethyl)amino]phenyl]sulfonyl-2-(trifluoromethyl)aniline is CCN(CCOC)c1ccccc1S(=O)(=O)c1ccc(N)c(C(F)(F)F)c1.
What is the InChIKey of 4-[2-[ethyl(2-methoxyethyl)amino]phenyl]sulfonyl-2-(trifluoromethyl)aniline?
The InChIKey is LOQLNJFUYFPVDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N2O3S/c1-3-23(10-11-26-2)16-6-4-5-7-17(16)27(24,25)13-8-9-15(22)14(12-13)18(19,20)21/h4-9,12H,3,10-11,22H2,1-2H3.
What are the key properties of 4-[2-[ethyl(2-methoxyethyl)amino]phenyl]sulfonyl-2-(trifluoromethyl)aniline?
4-[2-[ethyl(2-methoxyethyl)amino]phenyl]sulfonyl-2-(trifluoromethyl)aniline has a molecular weight of 402.44 g/mol, XLogP of 3.59, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[ethyl(2-methoxyethyl)amino]phenyl]sulfonyl-2-(trifluoromethyl)aniline is sourced from PubChem (CID 57251949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).