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

C22H21FN2O3S — CID 130431483

IUPAC2-fluoro-N-[[4-[[(4-methylphenyl)sulfonylamino]methyl]phenyl]methyl]benzamide
SMILESCc1ccc(S(=O)(=O)NCc2ccc(CNC(=O)c3ccccc3F)cc2)cc1
InChIInChI=1S/C22H21FN2O3S/c1-16-6-12-19(13-7-16)29(27,28)25-15-18-10-8-17(9-11-18)14-24-22(26)20-4-2-3-5-21(20)23/h2-13,25H,14-15H2,1H3,(H,24,26)
InChIKeyVTXZCTPDWDIJJC-UHFFFAOYSA-N
MW412.49 g/mol
LogP3.54
Rot. Bonds7

About 2-fluoro-N-[[4-[[(4-methylphenyl)sulfonylamino]methyl]phenyl]methyl]benzamide

2-fluoro-N-[[4-[[(4-methylphenyl)sulfonylamino]methyl]phenyl]methyl]benzamide (PubChem CID 130431483) has the molecular formula C22H21FN2O3S and a molecular weight of 412.49 g/mol. Its IUPAC name is 2-fluoro-N-[[4-[[(4-methylphenyl)sulfonylamino]methyl]phenyl]methyl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-[[4-[[(4-methylphenyl)sulfonylamino]methyl]phenyl]methyl]benzamide
PubChem CID130431483
Molecular FormulaC22H21FN2O3S
Molecular Weight412.49 g/mol
Exact Mass412.13
IUPAC Name2-fluoro-N-[[4-[[(4-methylphenyl)sulfonylamino]methyl]phenyl]methyl]benzamide
SMILESCc1ccc(S(=O)(=O)NCc2ccc(CNC(=O)c3ccccc3F)cc2)cc1
InChIInChI=1S/C22H21FN2O3S/c1-16-6-12-19(13-7-16)29(27,28)25-15-18-10-8-17(9-11-18)14-24-22(26)20-4-2-3-5-21(20)23/h2-13,25H,14-15H2,1H3,(H,24,26)
InChIKeyVTXZCTPDWDIJJC-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 2-fluoro-N-[[4-[[(4-methylphenyl)sulfonylamino]methyl]phenyl]methyl]benzamide?
The IUPAC name of 2-fluoro-N-[[4-[[(4-methylphenyl)sulfonylamino]methyl]phenyl]methyl]benzamide (CID 130431483) is 2-fluoro-N-[[4-[[(4-methylphenyl)sulfonylamino]methyl]phenyl]methyl]benzamide.
What is the SMILES notation for 2-fluoro-N-[[4-[[(4-methylphenyl)sulfonylamino]methyl]phenyl]methyl]benzamide?
The canonical SMILES for 2-fluoro-N-[[4-[[(4-methylphenyl)sulfonylamino]methyl]phenyl]methyl]benzamide is Cc1ccc(S(=O)(=O)NCc2ccc(CNC(=O)c3ccccc3F)cc2)cc1.
What is the InChIKey of 2-fluoro-N-[[4-[[(4-methylphenyl)sulfonylamino]methyl]phenyl]methyl]benzamide?
The InChIKey is VTXZCTPDWDIJJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN2O3S/c1-16-6-12-19(13-7-16)29(27,28)25-15-18-10-8-17(9-11-18)14-24-22(26)20-4-2-3-5-21(20)23/h2-13,25H,14-15H2,1H3,(H,24,26).
What are the key properties of 2-fluoro-N-[[4-[[(4-methylphenyl)sulfonylamino]methyl]phenyl]methyl]benzamide?
2-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 2-fluoro-N-[[4-[[(4-methylphenyl)sulfonylamino]methyl]phenyl]methyl]benzamide is sourced from PubChem (CID 130431483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).