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

C19H20F3N3O3S — CID 91059030

IUPAC1-(2-aminophenyl)sulfonyl-N-[[3-(trifluoromethyl)phenyl]methoxy]-3,6-dihydro-2H-pyridin-4-amine
SMILESNc1ccccc1S(=O)(=O)N1CC=C(NOCc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C19H20F3N3O3S/c20-19(21,22)15-5-3-4-14(12-15)13-28-24-16-8-10-25(11-9-16)29(26,27)18-7-2-1-6-17(18)23/h1-8,12,24H,9-11,13,23H2
InChIKeyJRVMVBHDSNGUOS-UHFFFAOYSA-N
MW427.45 g/mol
LogP3.29
Rot. Bonds6

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

1-(2-aminophenyl)sulfonyl-N-[[3-(trifluoromethyl)phenyl]methoxy]-3,6-dihydro-2H-pyridin-4-amine (PubChem CID 91059030) has the molecular formula C19H20F3N3O3S and a molecular weight of 427.45 g/mol. Its IUPAC name is 1-(2-aminophenyl)sulfonyl-N-[[3-(trifluoromethyl)phenyl]methoxy]-3,6-dihydro-2H-pyridin-4-amine.

Molecular Properties

Compound Name1-(2-aminophenyl)sulfonyl-N-[[3-(trifluoromethyl)phenyl]methoxy]-3,6-dihydro-2H-pyridin-4-amine
PubChem CID91059030
Molecular FormulaC19H20F3N3O3S
Molecular Weight427.45 g/mol
Exact Mass427.12
IUPAC Name1-(2-aminophenyl)sulfonyl-N-[[3-(trifluoromethyl)phenyl]methoxy]-3,6-dihydro-2H-pyridin-4-amine
SMILESNc1ccccc1S(=O)(=O)N1CC=C(NOCc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C19H20F3N3O3S/c20-19(21,22)15-5-3-4-14(12-15)13-28-24-16-8-10-25(11-9-16)29(26,27)18-7-2-1-6-17(18)23/h1-8,12,24H,9-11,13,23H2
InChIKeyJRVMVBHDSNGUOS-UHFFFAOYSA-N
XLogP3.29
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.45
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[4-[[3-(Trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]sulfonylmethyl]aniline
CID 57992768
3-[4-[[3-(Trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]sulfonylaniline
CID 57992792
2-[4-[[3-(Trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]sulfonylaniline
CID 57992954
2-[2-[4-[[3-(Trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]sulfonylanilino]ethanol
CID 57992996
1-(4-aminobenzenesulfonyl)piperidin-4-one O-(3-trifluoromethylbenzyl)oxime
CID 57993064
1-(4-aminobenzenesulfonyl)piperidin-4-one O-(3-trifluoromethylbenzyl)oxime hydrochloride
CID 86636709
2-[2-[4-[[3-(Trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]sulfonylanilino]ethanol;hydrochloride
CID 87661235
5-[[[1-(4-aminophenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]-2-fluorobenzonitrile
CID 90764218
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
N'-[4-[[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]ethane-1,2-diamine
CID 90871458

Frequently Asked Questions

What is the IUPAC name of 1-(2-aminophenyl)sulfonyl-N-[[3-(trifluoromethyl)phenyl]methoxy]-3,6-dihydro-2H-pyridin-4-amine?
The IUPAC name of 1-(2-aminophenyl)sulfonyl-N-[[3-(trifluoromethyl)phenyl]methoxy]-3,6-dihydro-2H-pyridin-4-amine (CID 91059030) is 1-(2-aminophenyl)sulfonyl-N-[[3-(trifluoromethyl)phenyl]methoxy]-3,6-dihydro-2H-pyridin-4-amine.
What is the SMILES notation for 1-(2-aminophenyl)sulfonyl-N-[[3-(trifluoromethyl)phenyl]methoxy]-3,6-dihydro-2H-pyridin-4-amine?
The canonical SMILES for 1-(2-aminophenyl)sulfonyl-N-[[3-(trifluoromethyl)phenyl]methoxy]-3,6-dihydro-2H-pyridin-4-amine is Nc1ccccc1S(=O)(=O)N1CC=C(NOCc2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 1-(2-aminophenyl)sulfonyl-N-[[3-(trifluoromethyl)phenyl]methoxy]-3,6-dihydro-2H-pyridin-4-amine?
The InChIKey is JRVMVBHDSNGUOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N3O3S/c20-19(21,22)15-5-3-4-14(12-15)13-28-24-16-8-10-25(11-9-16)29(26,27)18-7-2-1-6-17(18)23/h1-8,12,24H,9-11,13,23H2.
What are the key properties of 1-(2-aminophenyl)sulfonyl-N-[[3-(trifluoromethyl)phenyl]methoxy]-3,6-dihydro-2H-pyridin-4-amine?
1-(2-aminophenyl)sulfonyl-N-[[3-(trifluoromethyl)phenyl]methoxy]-3,6-dihydro-2H-pyridin-4-amine has a molecular weight of 427.45 g/mol, XLogP of 3.29, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminophenyl)sulfonyl-N-[[3-(trifluoromethyl)phenyl]methoxy]-3,6-dihydro-2H-pyridin-4-amine is sourced from PubChem (CID 91059030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).