5-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-hydroxyiminoethyl]-N,N-diethylthiophene-2-sulfonamide

C16H17ClF3N3O3S2 — CID 3603123

IUPAC5-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-hydroxyiminoethyl]-N,N-diethylthiophene-2-sulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(C(C=NO)c2ncc(C(F)(F)F)cc2Cl)s1
InChIInChI=1S/C16H17ClF3N3O3S2/c1-3-23(4-2)28(25,26)14-6-5-13(27-14)11(9-22-24)15-12(17)7-10(8-21-15)16(18,19)20/h5-9,11,24H,3-4H2,1-2H3
InChIKeyJCVSMRWDQWTWIY-UHFFFAOYSA-N
MW455.91 g/mol
LogP4.44
Rot. Bonds7

About 5-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-hydroxyiminoethyl]-N,N-diethylthiophene-2-sulfonamide

5-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-hydroxyiminoethyl]-N,N-diethylthiophene-2-sulfonamide (PubChem CID 3603123) has the molecular formula C16H17ClF3N3O3S2 and a molecular weight of 455.91 g/mol. Its IUPAC name is 5-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-hydroxyiminoethyl]-N,N-diethylthiophene-2-sulfonamide.

Molecular Properties

Compound Name5-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-hydroxyiminoethyl]-N,N-diethylthiophene-2-sulfonamide
PubChem CID3603123
Molecular FormulaC16H17ClF3N3O3S2
Molecular Weight455.91 g/mol
Exact Mass455.04
IUPAC Name5-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-hydroxyiminoethyl]-N,N-diethylthiophene-2-sulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(C(C=NO)c2ncc(C(F)(F)F)cc2Cl)s1
InChIInChI=1S/C16H17ClF3N3O3S2/c1-3-23(4-2)28(25,26)14-6-5-13(27-14)11(9-22-24)15-12(17)7-10(8-21-15)16(18,19)20/h5-9,11,24H,3-4H2,1-2H3
InChIKeyJCVSMRWDQWTWIY-UHFFFAOYSA-N
XLogP4.44
TPSA82.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.91
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(NZ)-N-[(2R)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-thiophen-2-ylethylidene]hydroxylamine
CID 7097470
3-chloro-2-pentan-3-yl-5-(trifluoromethyl)pyridine
CID 138603693
3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pentan-2-ol
CID 63201271
3-chloro-2-nonan-5-yl-5-(trifluoromethyl)pyridine
CID 170266507
5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]thiophene-2-sulfonic acid
CID 3813327
(Z,2R)-2-(benzenesulfonyl)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-methoxyethanimine
CID 40512676
ethyl (2R)-2-bromo-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]acetate
CID 124583640
2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]butan-1-amine;hydrochloride
CID 66798194
(NZ)-N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methylidene]hydroxylamine
CID 136676474
2,6-dichloro-N-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethyl]benzamide
CID 87120690
3-chloro-2-(1-fluoro-2-iodoethyl)-5-(trifluoromethyl)pyridine
CID 163548685
3-chloro-N-methyl-N-[(2S)-1-methylsulfonylpropan-2-yl]-5-(trifluoromethyl)pyridin-2-amine
CID 95345894

Frequently Asked Questions

What is the IUPAC name of 5-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-hydroxyiminoethyl]-N,N-diethylthiophene-2-sulfonamide?
The IUPAC name of 5-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-hydroxyiminoethyl]-N,N-diethylthiophene-2-sulfonamide (CID 3603123) is 5-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-hydroxyiminoethyl]-N,N-diethylthiophene-2-sulfonamide.
What is the SMILES notation for 5-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-hydroxyiminoethyl]-N,N-diethylthiophene-2-sulfonamide?
The canonical SMILES for 5-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-hydroxyiminoethyl]-N,N-diethylthiophene-2-sulfonamide is CCN(CC)S(=O)(=O)c1ccc(C(C=NO)c2ncc(C(F)(F)F)cc2Cl)s1.
What is the InChIKey of 5-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-hydroxyiminoethyl]-N,N-diethylthiophene-2-sulfonamide?
The InChIKey is JCVSMRWDQWTWIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClF3N3O3S2/c1-3-23(4-2)28(25,26)14-6-5-13(27-14)11(9-22-24)15-12(17)7-10(8-21-15)16(18,19)20/h5-9,11,24H,3-4H2,1-2H3.
What are the key properties of 5-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-hydroxyiminoethyl]-N,N-diethylthiophene-2-sulfonamide?
5-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-hydroxyiminoethyl]-N,N-diethylthiophene-2-sulfonamide has a molecular weight of 455.91 g/mol, XLogP of 4.44, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-hydroxyiminoethyl]-N,N-diethylthiophene-2-sulfonamide is sourced from PubChem (CID 3603123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).