2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[[3-(thietan-3-yloxy)phenyl]methylideneamino]acetamide

C20H20F3N3O4S2 — CID 4677632

IUPAC2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[[3-(thietan-3-yloxy)phenyl]methylideneamino]acetamide
SMILESCS(=O)(=O)N(CC(=O)NN=Cc1cccc(OC2CSC2)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H20F3N3O4S2/c1-32(28,29)26(16-6-3-5-15(9-16)20(21,22)23)11-19(27)25-24-10-14-4-2-7-17(8-14)30-18-12-31-13-18/h2-10,18H,11-13H2,1H3,(H,25,27)
InChIKeyLIVFMVRAVVFLBG-UHFFFAOYSA-N
MW487.53 g/mol
LogP3.12
Rot. Bonds8

About 2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[[3-(thietan-3-yloxy)phenyl]methylideneamino]acetamide

2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[[3-(thietan-3-yloxy)phenyl]methylideneamino]acetamide (PubChem CID 4677632) has the molecular formula C20H20F3N3O4S2 and a molecular weight of 487.53 g/mol. Its IUPAC name is 2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[[3-(thietan-3-yloxy)phenyl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[[3-(thietan-3-yloxy)phenyl]methylideneamino]acetamide
PubChem CID4677632
Molecular FormulaC20H20F3N3O4S2
Molecular Weight487.53 g/mol
Exact Mass487.08
IUPAC Name2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[[3-(thietan-3-yloxy)phenyl]methylideneamino]acetamide
SMILESCS(=O)(=O)N(CC(=O)NN=Cc1cccc(OC2CSC2)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H20F3N3O4S2/c1-32(28,29)26(16-6-3-5-15(9-16)20(21,22)23)11-19(27)25-24-10-14-4-2-7-17(8-14)30-18-12-31-13-18/h2-10,18H,11-13H2,1H3,(H,25,27)
InChIKeyLIVFMVRAVVFLBG-UHFFFAOYSA-N
XLogP3.12
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.53
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(4-iodo-N-methylsulfonylanilino)-N-[(Z)-[3-(thietan-3-yloxy)phenyl]methylideneamino]acetamide
CID 126032277
2-(4-chloro-N-methylsulfonylanilino)-N-[[3-(thietan-3-yloxy)phenyl]methylideneamino]acetamide
CID 3296262
2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-[[3-(thietan-3-yloxy)phenyl]methylideneamino]acetamide
CID 3714300
N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetamide
CID 137118985
2-(N-methylsulfonyl-4-propan-2-ylanilino)-N-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]acetamide
CID 6876893
2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-[3-(thietan-3-yloxy)phenyl]methylideneamino]acetamide
CID 94838410
2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)-N-[(E)-[3-(thietan-3-yloxy)phenyl]methylideneamino]acetamide
CID 43878661
N-[(4-tert-butylphenyl)methylideneamino]-2-(3-fluoro-N-methylsulfonylanilino)acetamide
CID 2467181
2-[N-(benzenesulfonyl)-3-chloroanilino]-N-[(E)-[4-(thietan-3-yloxy)phenyl]methylideneamino]acetamide
CID 6883503
2-(4-chloro-2-methyl-N-methylsulfonylanilino)-N-[(E)-[4-(thietan-3-yloxy)phenyl]methylideneamino]acetamide
CID 6876753
2-(2-methyl-1,3-dioxolan-2-yl)-N-[(Z)-[3-(thietan-3-yloxy)phenyl]methylideneamino]acetamide
CID 5403100
2-[benzenesulfonyl-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-N-[(Z)-[3-(thietan-3-yloxy)phenyl]methylideneamino]acetamide
CID 124544400

Frequently Asked Questions

What is the IUPAC name of 2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[[3-(thietan-3-yloxy)phenyl]methylideneamino]acetamide?
The IUPAC name of 2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[[3-(thietan-3-yloxy)phenyl]methylideneamino]acetamide (CID 4677632) is 2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[[3-(thietan-3-yloxy)phenyl]methylideneamino]acetamide.
What is the SMILES notation for 2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[[3-(thietan-3-yloxy)phenyl]methylideneamino]acetamide?
The canonical SMILES for 2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[[3-(thietan-3-yloxy)phenyl]methylideneamino]acetamide is CS(=O)(=O)N(CC(=O)NN=Cc1cccc(OC2CSC2)c1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[[3-(thietan-3-yloxy)phenyl]methylideneamino]acetamide?
The InChIKey is LIVFMVRAVVFLBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N3O4S2/c1-32(28,29)26(16-6-3-5-15(9-16)20(21,22)23)11-19(27)25-24-10-14-4-2-7-17(8-14)30-18-12-31-13-18/h2-10,18H,11-13H2,1H3,(H,25,27).
What are the key properties of 2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[[3-(thietan-3-yloxy)phenyl]methylideneamino]acetamide?
2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[[3-(thietan-3-yloxy)phenyl]methylideneamino]acetamide has a molecular weight of 487.53 g/mol, XLogP of 3.12, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[[3-(thietan-3-yloxy)phenyl]methylideneamino]acetamide is sourced from PubChem (CID 4677632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).