1-(benzenesulfonyl)-N-[[3-(trifluoromethyl)phenyl]methoxy]-3,6-dihydro-2H-pyridin-4-amine

C19H19F3N2O3S — CID 91442394

IUPAC1-(benzenesulfonyl)-N-[[3-(trifluoromethyl)phenyl]methoxy]-3,6-dihydro-2H-pyridin-4-amine
SMILESO=S(=O)(c1ccccc1)N1CC=C(NOCc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C19H19F3N2O3S/c20-19(21,22)16-6-4-5-15(13-16)14-27-23-17-9-11-24(12-10-17)28(25,26)18-7-2-1-3-8-18/h1-9,13,23H,10-12,14H2
InChIKeyDTGSXJVSOIAQSO-UHFFFAOYSA-N
MW412.43 g/mol
LogP3.71
Rot. Bonds6

About 1-(benzenesulfonyl)-N-[[3-(trifluoromethyl)phenyl]methoxy]-3,6-dihydro-2H-pyridin-4-amine

1-(benzenesulfonyl)-N-[[3-(trifluoromethyl)phenyl]methoxy]-3,6-dihydro-2H-pyridin-4-amine (PubChem CID 91442394) has the molecular formula C19H19F3N2O3S and a molecular weight of 412.43 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-N-[[3-(trifluoromethyl)phenyl]methoxy]-3,6-dihydro-2H-pyridin-4-amine.

Molecular Properties

Compound Name1-(benzenesulfonyl)-N-[[3-(trifluoromethyl)phenyl]methoxy]-3,6-dihydro-2H-pyridin-4-amine
PubChem CID91442394
Molecular FormulaC19H19F3N2O3S
Molecular Weight412.43 g/mol
Exact Mass412.11
IUPAC Name1-(benzenesulfonyl)-N-[[3-(trifluoromethyl)phenyl]methoxy]-3,6-dihydro-2H-pyridin-4-amine
SMILESO=S(=O)(c1ccccc1)N1CC=C(NOCc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C19H19F3N2O3S/c20-19(21,22)16-6-4-5-15(13-16)14-27-23-17-9-11-24(12-10-17)28(25,26)18-7-2-1-3-8-18/h1-9,13,23H,10-12,14H2
InChIKeyDTGSXJVSOIAQSO-UHFFFAOYSA-N
XLogP3.71
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.43
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(benzenesulfonyl)-N-[[3-(trifluoromethyl)phenyl]methoxy]piperidin-4-imine
CID 57992791
3-[[[1-(3,4-Difluorophenyl)sulfonyl-4-methylpiperidin-4-yl]amino]oxymethyl]benzonitrile
CID 88266429
3-[[[1-(3,4-difluorophenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile
CID 90693451
1-(4-methoxyphenyl)sulfonyl-N-[[3-(trifluoromethyl)phenyl]methoxy]-3,6-dihydro-2H-pyridin-4-amine
CID 90703266
4-[bis(4-fluorophenyl)methoxyamino]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-sulfonamide
CID 90709418
1-[4-[[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]ethanone
CID 90722374
3-[[[1-(3,5-difluorophenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile
CID 90735741
1-(2-morpholin-4-ylethylsulfonyl)-N-[[3-(trifluoromethyl)phenyl]methoxy]-3,6-dihydro-2H-pyridin-4-amine
CID 90789687
1-(4-fluorophenyl)sulfonyl-N-[[3-(trifluoromethyl)phenyl]methoxy]-3,6-dihydro-2H-pyridin-4-amine
CID 90792190
1-(4-butylphenyl)sulfonyl-N-[1-[3-(trifluoromethyl)phenyl]ethoxy]-3,6-dihydro-2H-pyridin-4-amine
CID 90820274
1-[(4-aminophenyl)methylsulfonyl]-N-[[3-(trifluoromethyl)phenyl]methoxy]-3,6-dihydro-2H-pyridin-4-amine
CID 90848075
1-(4-nitrophenyl)sulfonyl-N-[[3-(trifluoromethyl)phenyl]methoxy]-3,6-dihydro-2H-pyridin-4-amine
CID 90872318

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-N-[[3-(trifluoromethyl)phenyl]methoxy]-3,6-dihydro-2H-pyridin-4-amine?
The IUPAC name of 1-(benzenesulfonyl)-N-[[3-(trifluoromethyl)phenyl]methoxy]-3,6-dihydro-2H-pyridin-4-amine (CID 91442394) is 1-(benzenesulfonyl)-N-[[3-(trifluoromethyl)phenyl]methoxy]-3,6-dihydro-2H-pyridin-4-amine.
What is the SMILES notation for 1-(benzenesulfonyl)-N-[[3-(trifluoromethyl)phenyl]methoxy]-3,6-dihydro-2H-pyridin-4-amine?
The canonical SMILES for 1-(benzenesulfonyl)-N-[[3-(trifluoromethyl)phenyl]methoxy]-3,6-dihydro-2H-pyridin-4-amine is O=S(=O)(c1ccccc1)N1CC=C(NOCc2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 1-(benzenesulfonyl)-N-[[3-(trifluoromethyl)phenyl]methoxy]-3,6-dihydro-2H-pyridin-4-amine?
The InChIKey is DTGSXJVSOIAQSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N2O3S/c20-19(21,22)16-6-4-5-15(13-16)14-27-23-17-9-11-24(12-10-17)28(25,26)18-7-2-1-3-8-18/h1-9,13,23H,10-12,14H2.
What are the key properties of 1-(benzenesulfonyl)-N-[[3-(trifluoromethyl)phenyl]methoxy]-3,6-dihydro-2H-pyridin-4-amine?
1-(benzenesulfonyl)-N-[[3-(trifluoromethyl)phenyl]methoxy]-3,6-dihydro-2H-pyridin-4-amine has a molecular weight of 412.43 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-N-[[3-(trifluoromethyl)phenyl]methoxy]-3,6-dihydro-2H-pyridin-4-amine is sourced from PubChem (CID 91442394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).