(NZ)-N-[(5E)-2-(3-ethylsulfonyl-2-pyridinyl)-3-methyl-5-[(E)-2-(trifluoromethyl)but-2-enylidene]imidazol-4-ylidene]hydroxylamine

C16H17F3N4O3S — CID 118595971

IUPAC(NZ)-N-[(5E)-2-(3-ethylsulfonyl-2-pyridinyl)-3-methyl-5-[(E)-2-(trifluoromethyl)but-2-enylidene]imidazol-4-ylidene]hydroxylamine
SMILESC/C=C(\C=C1\N=C(c2ncccc2S(=O)(=O)CC)N(C)\C1=N/O)C(F)(F)F
InChIInChI=1S/C16H17F3N4O3S/c1-4-10(16(17,18)19)9-11-14(22-24)23(3)15(21-11)13-12(7-6-8-20-13)27(25,26)5-2/h4,6-9,24H,5H2,1-3H3/b10-4+,11-9+,22-14-
InChIKeyCJOLXCHMGAIMIA-OBGYNZJZSA-N
MW402.40 g/mol
LogP2.75
Rot. Bonds4

About (NZ)-N-[(5E)-2-(3-ethylsulfonyl-2-pyridinyl)-3-methyl-5-[(E)-2-(trifluoromethyl)but-2-enylidene]imidazol-4-ylidene]hydroxylamine

(NZ)-N-[(5E)-2-(3-ethylsulfonyl-2-pyridinyl)-3-methyl-5-[(E)-2-(trifluoromethyl)but-2-enylidene]imidazol-4-ylidene]hydroxylamine (PubChem CID 118595971) has the molecular formula C16H17F3N4O3S and a molecular weight of 402.40 g/mol. Its IUPAC name is (NZ)-N-[(5E)-2-(3-ethylsulfonyl-2-pyridinyl)-3-methyl-5-[(E)-2-(trifluoromethyl)but-2-enylidene]imidazol-4-ylidene]hydroxylamine.

Molecular Properties

Compound Name(NZ)-N-[(5E)-2-(3-ethylsulfonyl-2-pyridinyl)-3-methyl-5-[(E)-2-(trifluoromethyl)but-2-enylidene]imidazol-4-ylidene]hydroxylamine
PubChem CID118595971
Molecular FormulaC16H17F3N4O3S
Molecular Weight402.40 g/mol
Exact Mass402.10
IUPAC Name(NZ)-N-[(5E)-2-(3-ethylsulfonyl-2-pyridinyl)-3-methyl-5-[(E)-2-(trifluoromethyl)but-2-enylidene]imidazol-4-ylidene]hydroxylamine
SMILESC/C=C(\C=C1\N=C(c2ncccc2S(=O)(=O)CC)N(C)\C1=N/O)C(F)(F)F
InChIInChI=1S/C16H17F3N4O3S/c1-4-10(16(17,18)19)9-11-14(22-24)23(3)15(21-11)13-12(7-6-8-20-13)27(25,26)5-2/h4,6-9,24H,5H2,1-3H3/b10-4+,11-9+,22-14-
InChIKeyCJOLXCHMGAIMIA-OBGYNZJZSA-N
XLogP2.75
TPSA95.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.40
LogP ≤ 52.75
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

3-methyl-6-[4-hydroxy-1-[4-(methylsulfonyl)phenyl]-4-(trifluoromethyl)-4,5-dihydro-1H-imidazol-2-yl]pyridine
CID 19963360
3-[5-methyl-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-4H-imidazol-2-yl]pyridine
CID 19963366
2-(4-methylpyridin-2-yl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-4H-imidazol-5-ol
CID 22997674
4-(4-hydroxy-1-[4-(methylsulfonyl)phenyl]-4-(trifluoromethyl)-4,5-dihydro-1H-imidazol-2-yl]pyridine
CID 22997784
2-[4-hydroxy-1-[4-(methylsulfonyl)phenyl]-4-(trifluoromethyl)-4,5-dihydro-1H-imidazol-2-yl]pyridine
CID 22997988
2-methyl-3-[4-hydroxy-1-(4-(methylsulfonyl)phenyl]-4-(trifluoromethyl)-4,5-dihydro-1H-imidazol-2-yl]pyridine
CID 22998070
2-Methyl-5-[4-hydroxy-1-[4-(methylsulfonyl)phenyl]-4-(trifluoromethyl)-4,5-dihydro-1h-imidazol-2-yl]pyridine
CID 22998169
2-[5-(1,1-difluoroethyl)-5-methylsulfonyl-3-phenyl-4H-imidazol-2-yl]pyridine
CID 59088217
2-methyl-4-[5-methylsulfonyl-3-phenyl-5-(trifluoromethyl)-4H-imidazol-2-yl]pyridine
CID 59088223
2-[5-methylsulfonyl-3-phenyl-5-(trifluoromethyl)-4H-imidazol-2-yl]pyridine
CID 59106595
2-Methyl-5-[1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)-4,5-dihydroimidazol-2-yl]pyridine
CID 59981674
3-[1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)-4H-imidazol-1-ium-2-yl]pyridine
CID 59994456

Frequently Asked Questions

What is the IUPAC name of (NZ)-N-[(5E)-2-(3-ethylsulfonyl-2-pyridinyl)-3-methyl-5-[(E)-2-(trifluoromethyl)but-2-enylidene]imidazol-4-ylidene]hydroxylamine?
The IUPAC name of (NZ)-N-[(5E)-2-(3-ethylsulfonyl-2-pyridinyl)-3-methyl-5-[(E)-2-(trifluoromethyl)but-2-enylidene]imidazol-4-ylidene]hydroxylamine (CID 118595971) is (NZ)-N-[(5E)-2-(3-ethylsulfonyl-2-pyridinyl)-3-methyl-5-[(E)-2-(trifluoromethyl)but-2-enylidene]imidazol-4-ylidene]hydroxylamine.
What is the SMILES notation for (NZ)-N-[(5E)-2-(3-ethylsulfonyl-2-pyridinyl)-3-methyl-5-[(E)-2-(trifluoromethyl)but-2-enylidene]imidazol-4-ylidene]hydroxylamine?
The canonical SMILES for (NZ)-N-[(5E)-2-(3-ethylsulfonyl-2-pyridinyl)-3-methyl-5-[(E)-2-(trifluoromethyl)but-2-enylidene]imidazol-4-ylidene]hydroxylamine is C/C=C(\C=C1\N=C(c2ncccc2S(=O)(=O)CC)N(C)\C1=N/O)C(F)(F)F.
What is the InChIKey of (NZ)-N-[(5E)-2-(3-ethylsulfonyl-2-pyridinyl)-3-methyl-5-[(E)-2-(trifluoromethyl)but-2-enylidene]imidazol-4-ylidene]hydroxylamine?
The InChIKey is CJOLXCHMGAIMIA-OBGYNZJZSA-N. The full InChI is InChI=1S/C16H17F3N4O3S/c1-4-10(16(17,18)19)9-11-14(22-24)23(3)15(21-11)13-12(7-6-8-20-13)27(25,26)5-2/h4,6-9,24H,5H2,1-3H3/b10-4+,11-9+,22-14-.
What are the key properties of (NZ)-N-[(5E)-2-(3-ethylsulfonyl-2-pyridinyl)-3-methyl-5-[(E)-2-(trifluoromethyl)but-2-enylidene]imidazol-4-ylidene]hydroxylamine?
(NZ)-N-[(5E)-2-(3-ethylsulfonyl-2-pyridinyl)-3-methyl-5-[(E)-2-(trifluoromethyl)but-2-enylidene]imidazol-4-ylidene]hydroxylamine has a molecular weight of 402.40 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (NZ)-N-[(5E)-2-(3-ethylsulfonyl-2-pyridinyl)-3-methyl-5-[(E)-2-(trifluoromethyl)but-2-enylidene]imidazol-4-ylidene]hydroxylamine is sourced from PubChem (CID 118595971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).