N-(2-aminophenyl)-4,4,4-trifluoro-N-(2-hydroxyethyl)butane-1-sulfonamide

C12H17F3N2O3S — CID 83047630

IUPACN-(2-aminophenyl)-4,4,4-trifluoro-N-(2-hydroxyethyl)butane-1-sulfonamide
SMILESNc1ccccc1N(CCO)S(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C12H17F3N2O3S/c13-12(14,15)6-3-9-21(19,20)17(7-8-18)11-5-2-1-4-10(11)16/h1-2,4-5,18H,3,6-9,16H2
InChIKeyHTTVICIOBAKYFU-UHFFFAOYSA-N
MW326.34 g/mol
LogP1.74
Rot. Bonds7

About N-(2-aminophenyl)-4,4,4-trifluoro-N-(2-hydroxyethyl)butane-1-sulfonamide

N-(2-aminophenyl)-4,4,4-trifluoro-N-(2-hydroxyethyl)butane-1-sulfonamide (PubChem CID 83047630) has the molecular formula C12H17F3N2O3S and a molecular weight of 326.34 g/mol. Its IUPAC name is N-(2-aminophenyl)-4,4,4-trifluoro-N-(2-hydroxyethyl)butane-1-sulfonamide.

Molecular Properties

Compound NameN-(2-aminophenyl)-4,4,4-trifluoro-N-(2-hydroxyethyl)butane-1-sulfonamide
PubChem CID83047630
Molecular FormulaC12H17F3N2O3S
Molecular Weight326.34 g/mol
Exact Mass326.09
IUPAC NameN-(2-aminophenyl)-4,4,4-trifluoro-N-(2-hydroxyethyl)butane-1-sulfonamide
SMILESNc1ccccc1N(CCO)S(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C12H17F3N2O3S/c13-12(14,15)6-3-9-21(19,20)17(7-8-18)11-5-2-1-4-10(11)16/h1-2,4-5,18H,3,6-9,16H2
InChIKeyHTTVICIOBAKYFU-UHFFFAOYSA-N
XLogP1.74
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.34
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-4,4,4-trifluoro-N-(2-hydroxyethyl)butane-1-sulfonamide?
The IUPAC name of N-(2-aminophenyl)-4,4,4-trifluoro-N-(2-hydroxyethyl)butane-1-sulfonamide (CID 83047630) is N-(2-aminophenyl)-4,4,4-trifluoro-N-(2-hydroxyethyl)butane-1-sulfonamide.
What is the SMILES notation for N-(2-aminophenyl)-4,4,4-trifluoro-N-(2-hydroxyethyl)butane-1-sulfonamide?
The canonical SMILES for N-(2-aminophenyl)-4,4,4-trifluoro-N-(2-hydroxyethyl)butane-1-sulfonamide is Nc1ccccc1N(CCO)S(=O)(=O)CCCC(F)(F)F.
What is the InChIKey of N-(2-aminophenyl)-4,4,4-trifluoro-N-(2-hydroxyethyl)butane-1-sulfonamide?
The InChIKey is HTTVICIOBAKYFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2O3S/c13-12(14,15)6-3-9-21(19,20)17(7-8-18)11-5-2-1-4-10(11)16/h1-2,4-5,18H,3,6-9,16H2.
What are the key properties of N-(2-aminophenyl)-4,4,4-trifluoro-N-(2-hydroxyethyl)butane-1-sulfonamide?
N-(2-aminophenyl)-4,4,4-trifluoro-N-(2-hydroxyethyl)butane-1-sulfonamide has a molecular weight of 326.34 g/mol, XLogP of 1.74, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminophenyl)-4,4,4-trifluoro-N-(2-hydroxyethyl)butane-1-sulfonamide is sourced from PubChem (CID 83047630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).