3-acetamido-N-[(4-fluorophenyl)methyl]-4-(4-methylphenyl)sulfonylbenzamide

C23H21FN2O4S — CID 4549287

IUPAC3-acetamido-N-[(4-fluorophenyl)methyl]-4-(4-methylphenyl)sulfonylbenzamide
SMILESCC(=O)Nc1cc(C(=O)NCc2ccc(F)cc2)ccc1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C23H21FN2O4S/c1-15-3-10-20(11-4-15)31(29,30)22-12-7-18(13-21(22)26-16(2)27)23(28)25-14-17-5-8-19(24)9-6-17/h3-13H,14H2,1-2H3,(H,25,28)(H,26,27)
InChIKeyMVKSKKITFQCEAL-UHFFFAOYSA-N
MW440.50 g/mol
LogP3.86
Rot. Bonds6

About 3-acetamido-N-[(4-fluorophenyl)methyl]-4-(4-methylphenyl)sulfonylbenzamide

3-acetamido-N-[(4-fluorophenyl)methyl]-4-(4-methylphenyl)sulfonylbenzamide (PubChem CID 4549287) has the molecular formula C23H21FN2O4S and a molecular weight of 440.50 g/mol. Its IUPAC name is 3-acetamido-N-[(4-fluorophenyl)methyl]-4-(4-methylphenyl)sulfonylbenzamide.

Molecular Properties

Compound Name3-acetamido-N-[(4-fluorophenyl)methyl]-4-(4-methylphenyl)sulfonylbenzamide
PubChem CID4549287
Molecular FormulaC23H21FN2O4S
Molecular Weight440.50 g/mol
Exact Mass440.12
IUPAC Name3-acetamido-N-[(4-fluorophenyl)methyl]-4-(4-methylphenyl)sulfonylbenzamide
SMILESCC(=O)Nc1cc(C(=O)NCc2ccc(F)cc2)ccc1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C23H21FN2O4S/c1-15-3-10-20(11-4-15)31(29,30)22-12-7-18(13-21(22)26-16(2)27)23(28)25-14-17-5-8-19(24)9-6-17/h3-13H,14H2,1-2H3,(H,25,28)(H,26,27)
InChIKeyMVKSKKITFQCEAL-UHFFFAOYSA-N
XLogP3.86
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-acetamido-N-[(4-fluorophenyl)methyl]-4-(4-methylphenyl)sulfonylbenzamide?
The IUPAC name of 3-acetamido-N-[(4-fluorophenyl)methyl]-4-(4-methylphenyl)sulfonylbenzamide (CID 4549287) is 3-acetamido-N-[(4-fluorophenyl)methyl]-4-(4-methylphenyl)sulfonylbenzamide.
What is the SMILES notation for 3-acetamido-N-[(4-fluorophenyl)methyl]-4-(4-methylphenyl)sulfonylbenzamide?
The canonical SMILES for 3-acetamido-N-[(4-fluorophenyl)methyl]-4-(4-methylphenyl)sulfonylbenzamide is CC(=O)Nc1cc(C(=O)NCc2ccc(F)cc2)ccc1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 3-acetamido-N-[(4-fluorophenyl)methyl]-4-(4-methylphenyl)sulfonylbenzamide?
The InChIKey is MVKSKKITFQCEAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN2O4S/c1-15-3-10-20(11-4-15)31(29,30)22-12-7-18(13-21(22)26-16(2)27)23(28)25-14-17-5-8-19(24)9-6-17/h3-13H,14H2,1-2H3,(H,25,28)(H,26,27).
What are the key properties of 3-acetamido-N-[(4-fluorophenyl)methyl]-4-(4-methylphenyl)sulfonylbenzamide?
3-acetamido-N-[(4-fluorophenyl)methyl]-4-(4-methylphenyl)sulfonylbenzamide has a molecular weight of 440.50 g/mol, XLogP of 3.86, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-N-[(4-fluorophenyl)methyl]-4-(4-methylphenyl)sulfonylbenzamide is sourced from PubChem (CID 4549287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).