methyl 3-[(3-fluoro-N-pyridin-3-ylsulfonylanilino)methyl]benzoate

C20H17FN2O4S — CID 174898574

IUPACmethyl 3-[(3-fluoro-N-pyridin-3-ylsulfonylanilino)methyl]benzoate
SMILESCOC(=O)c1cccc(CN(c2cccc(F)c2)S(=O)(=O)c2cccnc2)c1
InChIInChI=1S/C20H17FN2O4S/c1-27-20(24)16-6-2-5-15(11-16)14-23(18-8-3-7-17(21)12-18)28(25,26)19-9-4-10-22-13-19/h2-13H,14H2,1H3
InChIKeyBVRYMYVONDQQMB-UHFFFAOYSA-N
MW400.43 g/mol
LogP3.40
Rot. Bonds6

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

methyl 3-[(3-fluoro-N-pyridin-3-ylsulfonylanilino)methyl]benzoate (PubChem CID 174898574) has the molecular formula C20H17FN2O4S and a molecular weight of 400.43 g/mol. Its IUPAC name is methyl 3-[(3-fluoro-N-pyridin-3-ylsulfonylanilino)methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[(3-fluoro-N-pyridin-3-ylsulfonylanilino)methyl]benzoate
PubChem CID174898574
Molecular FormulaC20H17FN2O4S
Molecular Weight400.43 g/mol
Exact Mass400.09
IUPAC Namemethyl 3-[(3-fluoro-N-pyridin-3-ylsulfonylanilino)methyl]benzoate
SMILESCOC(=O)c1cccc(CN(c2cccc(F)c2)S(=O)(=O)c2cccnc2)c1
InChIInChI=1S/C20H17FN2O4S/c1-27-20(24)16-6-2-5-15(11-16)14-23(18-8-3-7-17(21)12-18)28(25,26)19-9-4-10-22-13-19/h2-13H,14H2,1H3
InChIKeyBVRYMYVONDQQMB-UHFFFAOYSA-N
XLogP3.40
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[4-(2-aminoacetyl)phenyl]methyl]-N-(3-fluorophenyl)pyridine-3-sulfonamide
CID 159070876
methyl 4-[(3-fluoro-N-pyridin-3-ylsulfanylanilino)methyl]benzoate
CID 145239047
ethyl 3-[(4-chlorophenyl)-(pyridin-3-ylmethyl)sulfamoyl]benzoate
CID 60611098
N-[(3-fluorophenyl)methyl]-4-methoxy-N-(3-methoxyphenyl)benzenesulfonamide
CID 46022383
N-(3-fluorophenyl)-3,5-dimethyl-N-(pyridin-3-ylmethyl)-1,2-oxazole-4-sulfonamide
CID 110360783
methyl 4-chloro-3-[(4-chlorophenyl)-(pyridin-3-ylmethyl)sulfamoyl]benzoate
CID 52634255
3-[(4-chlorophenyl)methyl-pyridin-3-ylsulfonylamino]-N-cyclopropylbenzamide;3-[(4-chlorophenyl)methyl-pyridin-3-ylsulfonylamino]-N-(2-methoxyethyl)benzamide
CID 158026032
N-(3-fluorophenyl)-3-methoxy-N-[(4-methylphenyl)methyl]benzenesulfonamide
CID 42841886
3-acetyl-N-(4-methylphenyl)-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 110360476
N-[(3,5-dimethoxyphenyl)methyl]-3-fluoro-N-(3-methoxyphenyl)benzenesulfonamide
CID 46022969
N-benzyl-4-fluoro-N-(3-fluorophenyl)benzenesulfonamide
CID 46021763
N-(3-fluorophenyl)-N-[(4-fluorophenyl)methyl]benzenesulfonamide
CID 46152490

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3-fluoro-N-pyridin-3-ylsulfonylanilino)methyl]benzoate?
The IUPAC name of methyl 3-[(3-fluoro-N-pyridin-3-ylsulfonylanilino)methyl]benzoate (CID 174898574) is methyl 3-[(3-fluoro-N-pyridin-3-ylsulfonylanilino)methyl]benzoate.
What is the SMILES notation for methyl 3-[(3-fluoro-N-pyridin-3-ylsulfonylanilino)methyl]benzoate?
The canonical SMILES for methyl 3-[(3-fluoro-N-pyridin-3-ylsulfonylanilino)methyl]benzoate is COC(=O)c1cccc(CN(c2cccc(F)c2)S(=O)(=O)c2cccnc2)c1.
What is the InChIKey of methyl 3-[(3-fluoro-N-pyridin-3-ylsulfonylanilino)methyl]benzoate?
The InChIKey is BVRYMYVONDQQMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN2O4S/c1-27-20(24)16-6-2-5-15(11-16)14-23(18-8-3-7-17(21)12-18)28(25,26)19-9-4-10-22-13-19/h2-13H,14H2,1H3.
What are the key properties of methyl 3-[(3-fluoro-N-pyridin-3-ylsulfonylanilino)methyl]benzoate?
methyl 3-[(3-fluoro-N-pyridin-3-ylsulfonylanilino)methyl]benzoate has a molecular weight of 400.43 g/mol, XLogP of 3.40, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3-fluoro-N-pyridin-3-ylsulfonylanilino)methyl]benzoate is sourced from PubChem (CID 174898574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).