N'-[4-[[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]ethane-1,2-diamine

C21H25F3N4O3S — CID 90871458

IUPACN'-[4-[[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]ethane-1,2-diamine
SMILESNCCNc1ccc(S(=O)(=O)N2CC=C(NOCc3cccc(C(F)(F)F)c3)CC2)cc1
InChIInChI=1S/C21H25F3N4O3S/c22-21(23,24)17-3-1-2-16(14-17)15-31-27-19-8-12-28(13-9-19)32(29,30)20-6-4-18(5-7-20)26-11-10-25/h1-8,14,26-27H,9-13,15,25H2
InChIKeyYHIGMKIMSQOFKU-UHFFFAOYSA-N
MW470.52 g/mol
LogP3.08
Rot. Bonds9

About N'-[4-[[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]ethane-1,2-diamine

N'-[4-[[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]ethane-1,2-diamine (PubChem CID 90871458) has the molecular formula C21H25F3N4O3S and a molecular weight of 470.52 g/mol. Its IUPAC name is N'-[4-[[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[4-[[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]ethane-1,2-diamine
PubChem CID90871458
Molecular FormulaC21H25F3N4O3S
Molecular Weight470.52 g/mol
Exact Mass470.16
IUPAC NameN'-[4-[[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]ethane-1,2-diamine
SMILESNCCNc1ccc(S(=O)(=O)N2CC=C(NOCc3cccc(C(F)(F)F)c3)CC2)cc1
InChIInChI=1S/C21H25F3N4O3S/c22-21(23,24)17-3-1-2-16(14-17)15-31-27-19-8-12-28(13-9-19)32(29,30)20-6-4-18(5-7-20)26-11-10-25/h1-8,14,26-27H,9-13,15,25H2
InChIKeyYHIGMKIMSQOFKU-UHFFFAOYSA-N
XLogP3.08
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.52
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N'-[4-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]sulfonylphenyl]ethane-1,2-diamine
CID 57992740
2-Fluoro-5-((1-(4-(methylamino)phenylsulfonyl)piperidin-4-ylideneaminooxy)methyl)benzonitrile
CID 57992764
1-[4-(2-hydroxyethylamino)benzenesulfonyl]piperidin-4-one O-(3-trifluoromethylbenzyl)oxime
CID 57992770
2-amino-N-[4-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]sulfonylphenyl]acetamide
CID 57992933
2-[2-[4-[[3-(Trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]sulfonylanilino]ethanol
CID 57992996
2-[3-[4-[[3-(Trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]sulfonylanilino]ethanol
CID 57993017
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-Amino-N-{4-[4-(3-trifluoromethylbenzyloxyimino)piperidine-1-sulfonyl]phenyl}acetamide hydrochloride
CID 86636710
N'-[4-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]sulfonylphenyl]ethane-1,2-diamine;dihydrochloride
CID 87660544
2-[4-[4-[[3-(Trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]sulfonylanilino]ethanol;hydrochloride
CID 87661250
N-[4-[[4-[(3-cyano-4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]-2,2,2-trifluoroacetamide
CID 90708917

Frequently Asked Questions

What is the IUPAC name of N'-[4-[[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]ethane-1,2-diamine?
The IUPAC name of N'-[4-[[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]ethane-1,2-diamine (CID 90871458) is N'-[4-[[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]ethane-1,2-diamine.
What is the SMILES notation for N'-[4-[[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]ethane-1,2-diamine?
The canonical SMILES for N'-[4-[[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]ethane-1,2-diamine is NCCNc1ccc(S(=O)(=O)N2CC=C(NOCc3cccc(C(F)(F)F)c3)CC2)cc1.
What is the InChIKey of N'-[4-[[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]ethane-1,2-diamine?
The InChIKey is YHIGMKIMSQOFKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N4O3S/c22-21(23,24)17-3-1-2-16(14-17)15-31-27-19-8-12-28(13-9-19)32(29,30)20-6-4-18(5-7-20)26-11-10-25/h1-8,14,26-27H,9-13,15,25H2.
What are the key properties of N'-[4-[[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]ethane-1,2-diamine?
N'-[4-[[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]ethane-1,2-diamine has a molecular weight of 470.52 g/mol, XLogP of 3.08, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-[[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]ethane-1,2-diamine is sourced from PubChem (CID 90871458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).