3-fluoro-N-[[4-[[(4-methylphenyl)sulfonylamino]methyl]phenyl]methyl]benzamide

C22H21FN2O3S — CID 130431477

IUPAC3-fluoro-N-[[4-[[(4-methylphenyl)sulfonylamino]methyl]phenyl]methyl]benzamide
SMILESCc1ccc(S(=O)(=O)NCc2ccc(CNC(=O)c3cccc(F)c3)cc2)cc1
InChIInChI=1S/C22H21FN2O3S/c1-16-5-11-21(12-6-16)29(27,28)25-15-18-9-7-17(8-10-18)14-24-22(26)19-3-2-4-20(23)13-19/h2-13,25H,14-15H2,1H3,(H,24,26)
InChIKeyBXPABYGEFOTMDG-UHFFFAOYSA-N
MW412.49 g/mol
LogP3.54
Rot. Bonds7

About 3-fluoro-N-[[4-[[(4-methylphenyl)sulfonylamino]methyl]phenyl]methyl]benzamide

3-fluoro-N-[[4-[[(4-methylphenyl)sulfonylamino]methyl]phenyl]methyl]benzamide (PubChem CID 130431477) has the molecular formula C22H21FN2O3S and a molecular weight of 412.49 g/mol. Its IUPAC name is 3-fluoro-N-[[4-[[(4-methylphenyl)sulfonylamino]methyl]phenyl]methyl]benzamide.

Molecular Properties

Compound Name3-fluoro-N-[[4-[[(4-methylphenyl)sulfonylamino]methyl]phenyl]methyl]benzamide
PubChem CID130431477
Molecular FormulaC22H21FN2O3S
Molecular Weight412.49 g/mol
Exact Mass412.13
IUPAC Name3-fluoro-N-[[4-[[(4-methylphenyl)sulfonylamino]methyl]phenyl]methyl]benzamide
SMILESCc1ccc(S(=O)(=O)NCc2ccc(CNC(=O)c3cccc(F)c3)cc2)cc1
InChIInChI=1S/C22H21FN2O3S/c1-16-5-11-21(12-6-16)29(27,28)25-15-18-9-7-17(8-10-18)14-24-22(26)19-3-2-4-20(23)13-19/h2-13,25H,14-15H2,1H3,(H,24,26)
InChIKeyBXPABYGEFOTMDG-UHFFFAOYSA-N
XLogP3.54
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[[4-[[(4-methylphenyl)sulfonylamino]methyl]phenyl]methyl]benzamide?
The IUPAC name of 3-fluoro-N-[[4-[[(4-methylphenyl)sulfonylamino]methyl]phenyl]methyl]benzamide (CID 130431477) is 3-fluoro-N-[[4-[[(4-methylphenyl)sulfonylamino]methyl]phenyl]methyl]benzamide.
What is the SMILES notation for 3-fluoro-N-[[4-[[(4-methylphenyl)sulfonylamino]methyl]phenyl]methyl]benzamide?
The canonical SMILES for 3-fluoro-N-[[4-[[(4-methylphenyl)sulfonylamino]methyl]phenyl]methyl]benzamide is Cc1ccc(S(=O)(=O)NCc2ccc(CNC(=O)c3cccc(F)c3)cc2)cc1.
What is the InChIKey of 3-fluoro-N-[[4-[[(4-methylphenyl)sulfonylamino]methyl]phenyl]methyl]benzamide?
The InChIKey is BXPABYGEFOTMDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN2O3S/c1-16-5-11-21(12-6-16)29(27,28)25-15-18-9-7-17(8-10-18)14-24-22(26)19-3-2-4-20(23)13-19/h2-13,25H,14-15H2,1H3,(H,24,26).
What are the key properties of 3-fluoro-N-[[4-[[(4-methylphenyl)sulfonylamino]methyl]phenyl]methyl]benzamide?
3-fluoro-N-[[4-[[(4-methylphenyl)sulfonylamino]methyl]phenyl]methyl]benzamide has a molecular weight of 412.49 g/mol, XLogP of 3.54, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[[4-[[(4-methylphenyl)sulfonylamino]methyl]phenyl]methyl]benzamide is sourced from PubChem (CID 130431477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).