N-[3-(1,3-benzoxazol-2-yl)phenyl]-2-(4-fluorophenyl)sulfonylacetamide

C21H15FN2O4S — CID 7254482

IUPACN-[3-(1,3-benzoxazol-2-yl)phenyl]-2-(4-fluorophenyl)sulfonylacetamide
SMILESO=C(CS(=O)(=O)c1ccc(F)cc1)Nc1cccc(-c2nc3ccccc3o2)c1
InChIInChI=1S/C21H15FN2O4S/c22-15-8-10-17(11-9-15)29(26,27)13-20(25)23-16-5-3-4-14(12-16)21-24-18-6-1-2-7-19(18)28-21/h1-12H,13H2,(H,23,25)
InChIKeyDMMYZOQCGCTDER-UHFFFAOYSA-N
MW410.43 g/mol
LogP4.05
Rot. Bonds5

About N-[3-(1,3-benzoxazol-2-yl)phenyl]-2-(4-fluorophenyl)sulfonylacetamide

N-[3-(1,3-benzoxazol-2-yl)phenyl]-2-(4-fluorophenyl)sulfonylacetamide (PubChem CID 7254482) has the molecular formula C21H15FN2O4S and a molecular weight of 410.43 g/mol. Its IUPAC name is N-[3-(1,3-benzoxazol-2-yl)phenyl]-2-(4-fluorophenyl)sulfonylacetamide.

Molecular Properties

Compound NameN-[3-(1,3-benzoxazol-2-yl)phenyl]-2-(4-fluorophenyl)sulfonylacetamide
PubChem CID7254482
Molecular FormulaC21H15FN2O4S
Molecular Weight410.43 g/mol
Exact Mass410.07
IUPAC NameN-[3-(1,3-benzoxazol-2-yl)phenyl]-2-(4-fluorophenyl)sulfonylacetamide
SMILESO=C(CS(=O)(=O)c1ccc(F)cc1)Nc1cccc(-c2nc3ccccc3o2)c1
InChIInChI=1S/C21H15FN2O4S/c22-15-8-10-17(11-9-15)29(26,27)13-20(25)23-16-5-3-4-14(12-16)21-24-18-6-1-2-7-19(18)28-21/h1-12H,13H2,(H,23,25)
InChIKeyDMMYZOQCGCTDER-UHFFFAOYSA-N
XLogP4.05
TPSA89.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzoxazol-2-yl)phenyl]-2-(4-fluorophenyl)sulfonylacetamide?
The IUPAC name of N-[3-(1,3-benzoxazol-2-yl)phenyl]-2-(4-fluorophenyl)sulfonylacetamide (CID 7254482) is N-[3-(1,3-benzoxazol-2-yl)phenyl]-2-(4-fluorophenyl)sulfonylacetamide.
What is the SMILES notation for N-[3-(1,3-benzoxazol-2-yl)phenyl]-2-(4-fluorophenyl)sulfonylacetamide?
The canonical SMILES for N-[3-(1,3-benzoxazol-2-yl)phenyl]-2-(4-fluorophenyl)sulfonylacetamide is O=C(CS(=O)(=O)c1ccc(F)cc1)Nc1cccc(-c2nc3ccccc3o2)c1.
What is the InChIKey of N-[3-(1,3-benzoxazol-2-yl)phenyl]-2-(4-fluorophenyl)sulfonylacetamide?
The InChIKey is DMMYZOQCGCTDER-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15FN2O4S/c22-15-8-10-17(11-9-15)29(26,27)13-20(25)23-16-5-3-4-14(12-16)21-24-18-6-1-2-7-19(18)28-21/h1-12H,13H2,(H,23,25).
What are the key properties of N-[3-(1,3-benzoxazol-2-yl)phenyl]-2-(4-fluorophenyl)sulfonylacetamide?
N-[3-(1,3-benzoxazol-2-yl)phenyl]-2-(4-fluorophenyl)sulfonylacetamide has a molecular weight of 410.43 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzoxazol-2-yl)phenyl]-2-(4-fluorophenyl)sulfonylacetamide is sourced from PubChem (CID 7254482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).