3-[[[4-methyl-3-[N-sulfinato-4-(trifluoromethyl)anilino]benzoyl]amino]methyl]pyridine

C21H17F3N3O3S- — CID 175220185

IUPAC3-[[[4-methyl-3-[N-sulfinato-4-(trifluoromethyl)anilino]benzoyl]amino]methyl]pyridine
SMILESCc1ccc(C(=O)NCc2cccnc2)cc1N(c1ccc(C(F)(F)F)cc1)S(=O)[O-]
InChIInChI=1S/C21H18F3N3O3S/c1-14-4-5-16(20(28)26-13-15-3-2-10-25-12-15)11-19(14)27(31(29)30)18-8-6-17(7-9-18)21(22,23)24/h2-12H,13H2,1H3,(H,26,28)(H,29,30)/p-1
InChIKeyWMKOPAKQAAIMLD-UHFFFAOYSA-M
MW448.45 g/mol
LogP4.27
Rot. Bonds6

About 3-[[[4-methyl-3-[N-sulfinato-4-(trifluoromethyl)anilino]benzoyl]amino]methyl]pyridine

3-[[[4-methyl-3-[N-sulfinato-4-(trifluoromethyl)anilino]benzoyl]amino]methyl]pyridine (PubChem CID 175220185) has the molecular formula C21H17F3N3O3S- and a molecular weight of 448.45 g/mol. Its IUPAC name is 3-[[[4-methyl-3-[N-sulfinato-4-(trifluoromethyl)anilino]benzoyl]amino]methyl]pyridine.

Molecular Properties

Compound Name3-[[[4-methyl-3-[N-sulfinato-4-(trifluoromethyl)anilino]benzoyl]amino]methyl]pyridine
PubChem CID175220185
Molecular FormulaC21H17F3N3O3S-
Molecular Weight448.45 g/mol
Exact Mass448.09
IUPAC Name3-[[[4-methyl-3-[N-sulfinato-4-(trifluoromethyl)anilino]benzoyl]amino]methyl]pyridine
SMILESCc1ccc(C(=O)NCc2cccnc2)cc1N(c1ccc(C(F)(F)F)cc1)S(=O)[O-]
InChIInChI=1S/C21H18F3N3O3S/c1-14-4-5-16(20(28)26-13-15-3-2-10-25-12-15)11-19(14)27(31(29)30)18-8-6-17(7-9-18)21(22,23)24/h2-12H,13H2,1H3,(H,26,28)(H,29,30)/p-1
InChIKeyWMKOPAKQAAIMLD-UHFFFAOYSA-M
XLogP4.27
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.45
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

3-[[[4-methyl-3-(4-methyl-N-sulfinatoanilino)benzoyl]amino]methyl]pyridine
CID 175218398
3-[[[3-(2,4-dimethyl-N-sulfinatoanilino)-4-methylbenzoyl]amino]methyl]pyridine
CID 175220877
3-[[[4-methoxy-3-(4-methyl-N-sulfinoanilino)benzoyl]amino]methyl]pyridine
CID 175370271
4-[[[3-(4-cyano-N-sulfinatoanilino)-4-methylbenzoyl]amino]methyl]-1-methylpyrazole
CID 175036212
N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 34360937
N-(pyridin-3-ylmethyl)-6-[4-(trifluoromethyl)anilino]pyridine-3-carboxamide
CID 109157983
4-N-(4-tert-butylphenyl)-1-N-(pyridin-3-ylmethyl)benzene-1,4-dicarboxamide
CID 109047675
N-[2-[acetyl(pyridin-3-ylmethyl)amino]ethyl]-4-(trifluoromethyl)benzamide
CID 113055335
4-[[[4-fluoro-3-(4-methyl-N-sulfinatoanilino)benzoyl]amino]methyl]-1-methylpyrazole
CID 175038970
4-tert-butyl-N-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]benzamide
CID 27554699
3-[[[4-[2-(2-chlorophenyl)ethyl-sulfinatoamino]benzoyl]amino]methyl]pyridine
CID 69181284
N-(pyridin-4-ylmethyl)-4-(trifluoromethyl)benzamide
CID 12883301

Frequently Asked Questions

What is the IUPAC name of 3-[[[4-methyl-3-[N-sulfinato-4-(trifluoromethyl)anilino]benzoyl]amino]methyl]pyridine?
The IUPAC name of 3-[[[4-methyl-3-[N-sulfinato-4-(trifluoromethyl)anilino]benzoyl]amino]methyl]pyridine (CID 175220185) is 3-[[[4-methyl-3-[N-sulfinato-4-(trifluoromethyl)anilino]benzoyl]amino]methyl]pyridine.
What is the SMILES notation for 3-[[[4-methyl-3-[N-sulfinato-4-(trifluoromethyl)anilino]benzoyl]amino]methyl]pyridine?
The canonical SMILES for 3-[[[4-methyl-3-[N-sulfinato-4-(trifluoromethyl)anilino]benzoyl]amino]methyl]pyridine is Cc1ccc(C(=O)NCc2cccnc2)cc1N(c1ccc(C(F)(F)F)cc1)S(=O)[O-].
What is the InChIKey of 3-[[[4-methyl-3-[N-sulfinato-4-(trifluoromethyl)anilino]benzoyl]amino]methyl]pyridine?
The InChIKey is WMKOPAKQAAIMLD-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H18F3N3O3S/c1-14-4-5-16(20(28)26-13-15-3-2-10-25-12-15)11-19(14)27(31(29)30)18-8-6-17(7-9-18)21(22,23)24/h2-12H,13H2,1H3,(H,26,28)(H,29,30)/p-1.
What are the key properties of 3-[[[4-methyl-3-[N-sulfinato-4-(trifluoromethyl)anilino]benzoyl]amino]methyl]pyridine?
3-[[[4-methyl-3-[N-sulfinato-4-(trifluoromethyl)anilino]benzoyl]amino]methyl]pyridine has a molecular weight of 448.45 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[4-methyl-3-[N-sulfinato-4-(trifluoromethyl)anilino]benzoyl]amino]methyl]pyridine is sourced from PubChem (CID 175220185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).