methyl 3-[(4-fluorophenyl)sulfonylamino]-5-[(pyridine-2-carbonylamino)methyl]benzoate

C21H18FN3O5S — CID 42162893

IUPACmethyl 3-[(4-fluorophenyl)sulfonylamino]-5-[(pyridine-2-carbonylamino)methyl]benzoate
SMILESCOC(=O)c1cc(CNC(=O)c2ccccn2)cc(NS(=O)(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C21H18FN3O5S/c1-30-21(27)15-10-14(13-24-20(26)19-4-2-3-9-23-19)11-17(12-15)25-31(28,29)18-7-5-16(22)6-8-18/h2-12,25H,13H2,1H3,(H,24,26)
InChIKeyIMSABFGAMIRUHQ-UHFFFAOYSA-N
MW443.46 g/mol
LogP2.74
Rot. Bonds7

About methyl 3-[(4-fluorophenyl)sulfonylamino]-5-[(pyridine-2-carbonylamino)methyl]benzoate

methyl 3-[(4-fluorophenyl)sulfonylamino]-5-[(pyridine-2-carbonylamino)methyl]benzoate (PubChem CID 42162893) has the molecular formula C21H18FN3O5S and a molecular weight of 443.46 g/mol. Its IUPAC name is methyl 3-[(4-fluorophenyl)sulfonylamino]-5-[(pyridine-2-carbonylamino)methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[(4-fluorophenyl)sulfonylamino]-5-[(pyridine-2-carbonylamino)methyl]benzoate
PubChem CID42162893
Molecular FormulaC21H18FN3O5S
Molecular Weight443.46 g/mol
Exact Mass443.10
IUPAC Namemethyl 3-[(4-fluorophenyl)sulfonylamino]-5-[(pyridine-2-carbonylamino)methyl]benzoate
SMILESCOC(=O)c1cc(CNC(=O)c2ccccn2)cc(NS(=O)(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C21H18FN3O5S/c1-30-21(27)15-10-14(13-24-20(26)19-4-2-3-9-23-19)11-17(12-15)25-31(28,29)18-7-5-16(22)6-8-18/h2-12,25H,13H2,1H3,(H,24,26)
InChIKeyIMSABFGAMIRUHQ-UHFFFAOYSA-N
XLogP2.74
TPSA114.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.46
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-fluorophenyl)sulfonylamino]-5-[(pyridine-2-carbonylamino)methyl]benzoate?
The IUPAC name of methyl 3-[(4-fluorophenyl)sulfonylamino]-5-[(pyridine-2-carbonylamino)methyl]benzoate (CID 42162893) is methyl 3-[(4-fluorophenyl)sulfonylamino]-5-[(pyridine-2-carbonylamino)methyl]benzoate.
What is the SMILES notation for methyl 3-[(4-fluorophenyl)sulfonylamino]-5-[(pyridine-2-carbonylamino)methyl]benzoate?
The canonical SMILES for methyl 3-[(4-fluorophenyl)sulfonylamino]-5-[(pyridine-2-carbonylamino)methyl]benzoate is COC(=O)c1cc(CNC(=O)c2ccccn2)cc(NS(=O)(=O)c2ccc(F)cc2)c1.
What is the InChIKey of methyl 3-[(4-fluorophenyl)sulfonylamino]-5-[(pyridine-2-carbonylamino)methyl]benzoate?
The InChIKey is IMSABFGAMIRUHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3O5S/c1-30-21(27)15-10-14(13-24-20(26)19-4-2-3-9-23-19)11-17(12-15)25-31(28,29)18-7-5-16(22)6-8-18/h2-12,25H,13H2,1H3,(H,24,26).
What are the key properties of methyl 3-[(4-fluorophenyl)sulfonylamino]-5-[(pyridine-2-carbonylamino)methyl]benzoate?
methyl 3-[(4-fluorophenyl)sulfonylamino]-5-[(pyridine-2-carbonylamino)methyl]benzoate has a molecular weight of 443.46 g/mol, XLogP of 2.74, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-fluorophenyl)sulfonylamino]-5-[(pyridine-2-carbonylamino)methyl]benzoate is sourced from PubChem (CID 42162893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).