methyl 4-[(3-fluoro-N-pyridin-3-ylsulfanylanilino)methyl]benzoate

C20H17FN2O2S — CID 145239047

IUPACmethyl 4-[(3-fluoro-N-pyridin-3-ylsulfanylanilino)methyl]benzoate
SMILESCOC(=O)c1ccc(CN(Sc2cccnc2)c2cccc(F)c2)cc1
InChIInChI=1S/C20H17FN2O2S/c1-25-20(24)16-9-7-15(8-10-16)14-23(18-5-2-4-17(21)12-18)26-19-6-3-11-22-13-19/h2-13H,14H2,1H3
InChIKeyORTLEIPUGKDPDM-UHFFFAOYSA-N
MW368.43 g/mol
LogP4.72
Rot. Bonds6

About methyl 4-[(3-fluoro-N-pyridin-3-ylsulfanylanilino)methyl]benzoate

methyl 4-[(3-fluoro-N-pyridin-3-ylsulfanylanilino)methyl]benzoate (PubChem CID 145239047) has the molecular formula C20H17FN2O2S and a molecular weight of 368.43 g/mol. Its IUPAC name is methyl 4-[(3-fluoro-N-pyridin-3-ylsulfanylanilino)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(3-fluoro-N-pyridin-3-ylsulfanylanilino)methyl]benzoate
PubChem CID145239047
Molecular FormulaC20H17FN2O2S
Molecular Weight368.43 g/mol
Exact Mass368.10
IUPAC Namemethyl 4-[(3-fluoro-N-pyridin-3-ylsulfanylanilino)methyl]benzoate
SMILESCOC(=O)c1ccc(CN(Sc2cccnc2)c2cccc(F)c2)cc1
InChIInChI=1S/C20H17FN2O2S/c1-25-20(24)16-9-7-15(8-10-16)14-23(18-5-2-4-17(21)12-18)26-19-6-3-11-22-13-19/h2-13H,14H2,1H3
InChIKeyORTLEIPUGKDPDM-UHFFFAOYSA-N
XLogP4.72
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[(3-fluoro-N-pyridin-3-ylsulfonylanilino)methyl]benzoate
CID 174898574
methyl 4-[[pyridin-3-yl(1,3-thiazol-2-yl)amino]methyl]benzoate
CID 90950603
N-[[4-(2-aminoacetyl)phenyl]methyl]-N-pyridin-3-ylmethanesulfonamide;methyl 4-[[methylsulfonyl(pyridin-3-yl)amino]methyl]benzoate
CID 160538872
N-(3-fluorophenyl)-3,5-dimethoxy-N-(pyridin-3-ylmethyl)benzamide
CID 110360716
methyl 6-[[3-fluoro-N-(pyridine-4-carbonyl)anilino]methyl]pyridine-3-carboxylate
CID 126544485
methyl 4-(2-pyridin-3-ylethyl)benzoate
CID 19419104
methyl 4-[[2-hydroxyethyl(pyridin-3-ylmethyl)amino]methyl]benzoate
CID 11623587
N-[[4-(2-aminoacetyl)phenyl]methyl]-N-(3-fluorophenyl)pyridine-3-sulfonamide
CID 159070876
(111C)methyl pyridine-3-carboxylate
CID 11309537
methyl 4-[[N-(piperidine-1-carbonyl)-3-pyridin-3-ylanilino]methyl]benzoate
CID 158775998
N-(3-fluorophenyl)-N-methyl-2-pyridin-3-ylacetamide
CID 71916629
methyl 4-[[3-fluoro-N-(morpholine-4-carbonyl)anilino]methyl]benzoate;morpholine-4-carboxamide
CID 175784630

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3-fluoro-N-pyridin-3-ylsulfanylanilino)methyl]benzoate?
The IUPAC name of methyl 4-[(3-fluoro-N-pyridin-3-ylsulfanylanilino)methyl]benzoate (CID 145239047) is methyl 4-[(3-fluoro-N-pyridin-3-ylsulfanylanilino)methyl]benzoate.
What is the SMILES notation for methyl 4-[(3-fluoro-N-pyridin-3-ylsulfanylanilino)methyl]benzoate?
The canonical SMILES for methyl 4-[(3-fluoro-N-pyridin-3-ylsulfanylanilino)methyl]benzoate is COC(=O)c1ccc(CN(Sc2cccnc2)c2cccc(F)c2)cc1.
What is the InChIKey of methyl 4-[(3-fluoro-N-pyridin-3-ylsulfanylanilino)methyl]benzoate?
The InChIKey is ORTLEIPUGKDPDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN2O2S/c1-25-20(24)16-9-7-15(8-10-16)14-23(18-5-2-4-17(21)12-18)26-19-6-3-11-22-13-19/h2-13H,14H2,1H3.
What are the key properties of methyl 4-[(3-fluoro-N-pyridin-3-ylsulfanylanilino)methyl]benzoate?
methyl 4-[(3-fluoro-N-pyridin-3-ylsulfanylanilino)methyl]benzoate has a molecular weight of 368.43 g/mol, XLogP of 4.72, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3-fluoro-N-pyridin-3-ylsulfanylanilino)methyl]benzoate is sourced from PubChem (CID 145239047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).