2-[4-[[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]anilino]ethanol

C21H24F3N3O4S — CID 91380108

IUPAC2-[4-[[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]anilino]ethanol
SMILESO=S(=O)(c1ccc(NCCO)cc1)N1CC=C(NOCc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C21H24F3N3O4S/c22-21(23,24)17-3-1-2-16(14-17)15-31-26-19-8-11-27(12-9-19)32(29,30)20-6-4-18(5-7-20)25-10-13-28/h1-8,14,25-26,28H,9-13,15H2
InChIKeyLTKIVAFLZZPCMC-UHFFFAOYSA-N
MW471.50 g/mol
LogP3.11
Rot. Bonds9

About 2-[4-[[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]anilino]ethanol

2-[4-[[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]anilino]ethanol (PubChem CID 91380108) has the molecular formula C21H24F3N3O4S and a molecular weight of 471.50 g/mol. Its IUPAC name is 2-[4-[[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]anilino]ethanol.

Molecular Properties

Compound Name2-[4-[[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]anilino]ethanol
PubChem CID91380108
Molecular FormulaC21H24F3N3O4S
Molecular Weight471.50 g/mol
Exact Mass471.14
IUPAC Name2-[4-[[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]anilino]ethanol
SMILESO=S(=O)(c1ccc(NCCO)cc1)N1CC=C(NOCc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C21H24F3N3O4S/c22-21(23,24)17-3-1-2-16(14-17)15-31-26-19-8-11-27(12-9-19)32(29,30)20-6-4-18(5-7-20)25-10-13-28/h1-8,14,25-26,28H,9-13,15H2
InChIKeyLTKIVAFLZZPCMC-UHFFFAOYSA-N
XLogP3.11
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.50
LogP ≤ 53.11
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,N-dimethyl-5-[[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]pyridin-2-amine
CID 91209095
N-cyclopropyl-5-[[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]pyridin-2-amine
CID 91176266
N-(4-fluorophenyl)-2-[[1-[3-(trifluoromethyl)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxyacetamide
CID 123414938
N-(4-methoxyphenyl)-2-[[1-[3-(trifluoromethyl)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxyacetamide
CID 91295415
N-(3-methoxyphenyl)-2-[[1-[3-(trifluoromethyl)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxyacetamide
CID 91334404
2-(cyclopropylmethylamino)-5-[[[1-[4-(cyclopropylmethylamino)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile
CID 91049319
N-[4-[[4-[(3-cyano-4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]acetamide
CID 90726764
N-(4-fluorophenyl)-2-[[1-[4-(trifluoromethoxy)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxyacetamide
CID 90980833
6-[[[1-[4-(trifluoromethoxy)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]pyridine-2-carbonitrile
CID 91163080
[4-[[3-(trifluoromethyl)phenyl]methyl]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methanol
CID 26322907
1-(4-fluorophenyl)-5-[[[1-[4-(trifluoromethoxy)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]pyridin-2-one
CID 91476706
1-piperidin-1-yl-2-[[1-[4-(trifluoromethoxy)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxyethanone
CID 123933997

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]anilino]ethanol?
The IUPAC name of 2-[4-[[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]anilino]ethanol (CID 91380108) is 2-[4-[[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]anilino]ethanol.
What is the SMILES notation for 2-[4-[[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]anilino]ethanol?
The canonical SMILES for 2-[4-[[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]anilino]ethanol is O=S(=O)(c1ccc(NCCO)cc1)N1CC=C(NOCc2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 2-[4-[[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]anilino]ethanol?
The InChIKey is LTKIVAFLZZPCMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N3O4S/c22-21(23,24)17-3-1-2-16(14-17)15-31-26-19-8-11-27(12-9-19)32(29,30)20-6-4-18(5-7-20)25-10-13-28/h1-8,14,25-26,28H,9-13,15H2.
What are the key properties of 2-[4-[[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]anilino]ethanol?
2-[4-[[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]anilino]ethanol has a molecular weight of 471.50 g/mol, XLogP of 3.11, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]anilino]ethanol is sourced from PubChem (CID 91380108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).