N-[4-(2-hydroxyethylamino)-3-(trifluoromethyl)phenyl]-2-methoxyethanesulfonamide

C12H17F3N2O4S — CID 138015374

IUPACN-[4-(2-hydroxyethylamino)-3-(trifluoromethyl)phenyl]-2-methoxyethanesulfonamide
SMILESCOCCS(=O)(=O)Nc1ccc(NCCO)c(C(F)(F)F)c1
InChIInChI=1S/C12H17F3N2O4S/c1-21-6-7-22(19,20)17-9-2-3-11(16-4-5-18)10(8-9)12(13,14)15/h2-3,8,16-18H,4-7H2,1H3
InChIKeyNTDQJPJLLQAPIX-UHFFFAOYSA-N
MW342.34 g/mol
LogP1.50
Rot. Bonds8

About N-[4-(2-hydroxyethylamino)-3-(trifluoromethyl)phenyl]-2-methoxyethanesulfonamide

N-[4-(2-hydroxyethylamino)-3-(trifluoromethyl)phenyl]-2-methoxyethanesulfonamide (PubChem CID 138015374) has the molecular formula C12H17F3N2O4S and a molecular weight of 342.34 g/mol. Its IUPAC name is N-[4-(2-hydroxyethylamino)-3-(trifluoromethyl)phenyl]-2-methoxyethanesulfonamide.

Molecular Properties

Compound NameN-[4-(2-hydroxyethylamino)-3-(trifluoromethyl)phenyl]-2-methoxyethanesulfonamide
PubChem CID138015374
Molecular FormulaC12H17F3N2O4S
Molecular Weight342.34 g/mol
Exact Mass342.09
IUPAC NameN-[4-(2-hydroxyethylamino)-3-(trifluoromethyl)phenyl]-2-methoxyethanesulfonamide
SMILESCOCCS(=O)(=O)Nc1ccc(NCCO)c(C(F)(F)F)c1
InChIInChI=1S/C12H17F3N2O4S/c1-21-6-7-22(19,20)17-9-2-3-11(16-4-5-18)10(8-9)12(13,14)15/h2-3,8,16-18H,4-7H2,1H3
InChIKeyNTDQJPJLLQAPIX-UHFFFAOYSA-N
XLogP1.50
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.34
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2-hydroxyethylamino)-3-(trifluoromethyl)phenyl]-2-methoxyethanesulfonamide?
The IUPAC name of N-[4-(2-hydroxyethylamino)-3-(trifluoromethyl)phenyl]-2-methoxyethanesulfonamide (CID 138015374) is N-[4-(2-hydroxyethylamino)-3-(trifluoromethyl)phenyl]-2-methoxyethanesulfonamide.
What is the SMILES notation for N-[4-(2-hydroxyethylamino)-3-(trifluoromethyl)phenyl]-2-methoxyethanesulfonamide?
The canonical SMILES for N-[4-(2-hydroxyethylamino)-3-(trifluoromethyl)phenyl]-2-methoxyethanesulfonamide is COCCS(=O)(=O)Nc1ccc(NCCO)c(C(F)(F)F)c1.
What is the InChIKey of N-[4-(2-hydroxyethylamino)-3-(trifluoromethyl)phenyl]-2-methoxyethanesulfonamide?
The InChIKey is NTDQJPJLLQAPIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2O4S/c1-21-6-7-22(19,20)17-9-2-3-11(16-4-5-18)10(8-9)12(13,14)15/h2-3,8,16-18H,4-7H2,1H3.
What are the key properties of N-[4-(2-hydroxyethylamino)-3-(trifluoromethyl)phenyl]-2-methoxyethanesulfonamide?
N-[4-(2-hydroxyethylamino)-3-(trifluoromethyl)phenyl]-2-methoxyethanesulfonamide has a molecular weight of 342.34 g/mol, XLogP of 1.50, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-hydroxyethylamino)-3-(trifluoromethyl)phenyl]-2-methoxyethanesulfonamide is sourced from PubChem (CID 138015374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).