3-amino-4-(3,6-dihydro-2H-pyran-4-yl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide

C13H15F3N2O3S — CID 90101581

IUPAC3-amino-4-(3,6-dihydro-2H-pyran-4-yl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide
SMILESNc1cc(S(=O)(=O)NCC(F)(F)F)ccc1C1=CCOCC1
InChIInChI=1S/C13H15F3N2O3S/c14-13(15,16)8-18-22(19,20)10-1-2-11(12(17)7-10)9-3-5-21-6-4-9/h1-3,7,18H,4-6,8,17H2
InChIKeyKJAJHBFHFITQAC-UHFFFAOYSA-N
MW336.34 g/mol
LogP1.91
Rot. Bonds4

About 3-amino-4-(3,6-dihydro-2H-pyran-4-yl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide

3-amino-4-(3,6-dihydro-2H-pyran-4-yl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide (PubChem CID 90101581) has the molecular formula C13H15F3N2O3S and a molecular weight of 336.34 g/mol. Its IUPAC name is 3-amino-4-(3,6-dihydro-2H-pyran-4-yl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-amino-4-(3,6-dihydro-2H-pyran-4-yl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide
PubChem CID90101581
Molecular FormulaC13H15F3N2O3S
Molecular Weight336.34 g/mol
Exact Mass336.08
IUPAC Name3-amino-4-(3,6-dihydro-2H-pyran-4-yl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide
SMILESNc1cc(S(=O)(=O)NCC(F)(F)F)ccc1C1=CCOCC1
InChIInChI=1S/C13H15F3N2O3S/c14-13(15,16)8-18-22(19,20)10-1-2-11(12(17)7-10)9-3-5-21-6-4-9/h1-3,7,18H,4-6,8,17H2
InChIKeyKJAJHBFHFITQAC-UHFFFAOYSA-N
XLogP1.91
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-amino-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 4962703
N-(2-chloroethyl)-4-(3,6-dihydro-2H-pyran-4-yl)benzenesulfonamide
CID 162435558
1-N-(2-amino-2-methylpropyl)-4-N-(2,2,2-trifluoroethyl)benzene-1,4-disulfonamide
CID 119988277
4-hydrazinyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 43454892
4-fluoro-3-nitro-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 90101695
4-(methylamino)-3-nitro-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 62148898
4-hydroxy-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 43135522
4-(2,2,2-trifluoroethylsulfamoyl)benzenesulfonyl chloride
CID 43096777
(9Z)-7-N-ethyl-9-hydroxyimino-2-N-(2,2,2-trifluoroethyl)fluorene-2,7-disulfonamide
CID 172964832
2-amino-5-nitro-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 62148380
3-amino-4-fluoro-N-(2-hydroxy-2-methylpropyl)benzenesulfonamide
CID 65104000
3-(fluoromethyl)-1-oxo-N-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-isoquinoline-7-sulfonamide
CID 11461931

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(3,6-dihydro-2H-pyran-4-yl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The IUPAC name of 3-amino-4-(3,6-dihydro-2H-pyran-4-yl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide (CID 90101581) is 3-amino-4-(3,6-dihydro-2H-pyran-4-yl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide.
What is the SMILES notation for 3-amino-4-(3,6-dihydro-2H-pyran-4-yl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The canonical SMILES for 3-amino-4-(3,6-dihydro-2H-pyran-4-yl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide is Nc1cc(S(=O)(=O)NCC(F)(F)F)ccc1C1=CCOCC1.
What is the InChIKey of 3-amino-4-(3,6-dihydro-2H-pyran-4-yl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The InChIKey is KJAJHBFHFITQAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2O3S/c14-13(15,16)8-18-22(19,20)10-1-2-11(12(17)7-10)9-3-5-21-6-4-9/h1-3,7,18H,4-6,8,17H2.
What are the key properties of 3-amino-4-(3,6-dihydro-2H-pyran-4-yl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
3-amino-4-(3,6-dihydro-2H-pyran-4-yl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide has a molecular weight of 336.34 g/mol, XLogP of 1.91, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(3,6-dihydro-2H-pyran-4-yl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide is sourced from PubChem (CID 90101581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).