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

C19H18F3N3O5S — CID 90872318

IUPAC1-(4-nitrophenyl)sulfonyl-N-[[3-(trifluoromethyl)phenyl]methoxy]-3,6-dihydro-2H-pyridin-4-amine
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)N2CC=C(NOCc3cccc(C(F)(F)F)c3)CC2)cc1
InChIInChI=1S/C19H18F3N3O5S/c20-19(21,22)15-3-1-2-14(12-15)13-30-23-16-8-10-24(11-9-16)31(28,29)18-6-4-17(5-7-18)25(26)27/h1-8,12,23H,9-11,13H2
InChIKeyQJGCUTKIUKZOKB-UHFFFAOYSA-N
MW457.43 g/mol
LogP3.61
Rot. Bonds7

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

1-(4-nitrophenyl)sulfonyl-N-[[3-(trifluoromethyl)phenyl]methoxy]-3,6-dihydro-2H-pyridin-4-amine (PubChem CID 90872318) has the molecular formula C19H18F3N3O5S and a molecular weight of 457.43 g/mol. Its IUPAC name is 1-(4-nitrophenyl)sulfonyl-N-[[3-(trifluoromethyl)phenyl]methoxy]-3,6-dihydro-2H-pyridin-4-amine.

Molecular Properties

Compound Name1-(4-nitrophenyl)sulfonyl-N-[[3-(trifluoromethyl)phenyl]methoxy]-3,6-dihydro-2H-pyridin-4-amine
PubChem CID90872318
Molecular FormulaC19H18F3N3O5S
Molecular Weight457.43 g/mol
Exact Mass457.09
IUPAC Name1-(4-nitrophenyl)sulfonyl-N-[[3-(trifluoromethyl)phenyl]methoxy]-3,6-dihydro-2H-pyridin-4-amine
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)N2CC=C(NOCc3cccc(C(F)(F)F)c3)CC2)cc1
InChIInChI=1S/C19H18F3N3O5S/c20-19(21,22)15-3-1-2-14(12-15)13-30-23-16-8-10-24(11-9-16)31(28,29)18-6-4-17(5-7-18)25(26)27/h1-8,12,23H,9-11,13H2
InChIKeyQJGCUTKIUKZOKB-UHFFFAOYSA-N
XLogP3.61
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.43
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(Benzyloxy)-4-nitrobenzenesulfonamide
CID 60681451
3-[4-[[3-(Trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]sulfonylaniline
CID 57992792
2-[4-[[3-(Trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]sulfonylaniline
CID 57992954
1-(4-aminobenzenesulfonyl)piperidin-4-one O-(3-trifluoromethylbenzyl)oxime
CID 57993064
1-(4-nitrobenzenesulfonyl)piperidine-4-one O-(3-trifluoromethylbenzyl)oxime
CID 86636707
1-(4-aminobenzenesulfonyl)piperidin-4-one O-(3-trifluoromethylbenzyl)oxime hydrochloride
CID 86636709
5-[[[1-(4-aminophenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]-2-fluorobenzonitrile
CID 90764218
1-[(4-aminophenyl)methylsulfonyl]-N-[[3-(trifluoromethyl)phenyl]methoxy]-3,6-dihydro-2H-pyridin-4-amine
CID 90848075
N'-[4-[[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]ethane-1,2-diamine
CID 90871458
2-amino-N-[4-[[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]acetamide
CID 91026608
1-(2-aminophenyl)sulfonyl-N-[[3-(trifluoromethyl)phenyl]methoxy]-3,6-dihydro-2H-pyridin-4-amine
CID 91059030
2-fluoro-5-[[[1-[4-(methylamino)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile
CID 91191523

Frequently Asked Questions

What is the IUPAC name of 1-(4-nitrophenyl)sulfonyl-N-[[3-(trifluoromethyl)phenyl]methoxy]-3,6-dihydro-2H-pyridin-4-amine?
The IUPAC name of 1-(4-nitrophenyl)sulfonyl-N-[[3-(trifluoromethyl)phenyl]methoxy]-3,6-dihydro-2H-pyridin-4-amine (CID 90872318) is 1-(4-nitrophenyl)sulfonyl-N-[[3-(trifluoromethyl)phenyl]methoxy]-3,6-dihydro-2H-pyridin-4-amine.
What is the SMILES notation for 1-(4-nitrophenyl)sulfonyl-N-[[3-(trifluoromethyl)phenyl]methoxy]-3,6-dihydro-2H-pyridin-4-amine?
The canonical SMILES for 1-(4-nitrophenyl)sulfonyl-N-[[3-(trifluoromethyl)phenyl]methoxy]-3,6-dihydro-2H-pyridin-4-amine is O=[N+]([O-])c1ccc(S(=O)(=O)N2CC=C(NOCc3cccc(C(F)(F)F)c3)CC2)cc1.
What is the InChIKey of 1-(4-nitrophenyl)sulfonyl-N-[[3-(trifluoromethyl)phenyl]methoxy]-3,6-dihydro-2H-pyridin-4-amine?
The InChIKey is QJGCUTKIUKZOKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N3O5S/c20-19(21,22)15-3-1-2-14(12-15)13-30-23-16-8-10-24(11-9-16)31(28,29)18-6-4-17(5-7-18)25(26)27/h1-8,12,23H,9-11,13H2.
What are the key properties of 1-(4-nitrophenyl)sulfonyl-N-[[3-(trifluoromethyl)phenyl]methoxy]-3,6-dihydro-2H-pyridin-4-amine?
1-(4-nitrophenyl)sulfonyl-N-[[3-(trifluoromethyl)phenyl]methoxy]-3,6-dihydro-2H-pyridin-4-amine has a molecular weight of 457.43 g/mol, XLogP of 3.61, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrophenyl)sulfonyl-N-[[3-(trifluoromethyl)phenyl]methoxy]-3,6-dihydro-2H-pyridin-4-amine is sourced from PubChem (CID 90872318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).