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

C22H17FN2O4S — CID 16799531

IUPACN-[3-(1,3-benzoxazol-2-yl)phenyl]-3-(4-fluorophenyl)sulfonylpropanamide
SMILESO=C(CCS(=O)(=O)c1ccc(F)cc1)Nc1cccc(-c2nc3ccccc3o2)c1
InChIInChI=1S/C22H17FN2O4S/c23-16-8-10-18(11-9-16)30(27,28)13-12-21(26)24-17-5-3-4-15(14-17)22-25-19-6-1-2-7-20(19)29-22/h1-11,14H,12-13H2,(H,24,26)
InChIKeyNJSSOJYNRSQWLJ-UHFFFAOYSA-N
MW424.45 g/mol
LogP4.44
Rot. Bonds6

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

N-[3-(1,3-benzoxazol-2-yl)phenyl]-3-(4-fluorophenyl)sulfonylpropanamide (PubChem CID 16799531) has the molecular formula C22H17FN2O4S and a molecular weight of 424.45 g/mol. Its IUPAC name is N-[3-(1,3-benzoxazol-2-yl)phenyl]-3-(4-fluorophenyl)sulfonylpropanamide.

Molecular Properties

Compound NameN-[3-(1,3-benzoxazol-2-yl)phenyl]-3-(4-fluorophenyl)sulfonylpropanamide
PubChem CID16799531
Molecular FormulaC22H17FN2O4S
Molecular Weight424.45 g/mol
Exact Mass424.09
IUPAC NameN-[3-(1,3-benzoxazol-2-yl)phenyl]-3-(4-fluorophenyl)sulfonylpropanamide
SMILESO=C(CCS(=O)(=O)c1ccc(F)cc1)Nc1cccc(-c2nc3ccccc3o2)c1
InChIInChI=1S/C22H17FN2O4S/c23-16-8-10-18(11-9-16)30(27,28)13-12-21(26)24-17-5-3-4-15(14-17)22-25-19-6-1-2-7-20(19)29-22/h1-11,14H,12-13H2,(H,24,26)
InChIKeyNJSSOJYNRSQWLJ-UHFFFAOYSA-N
XLogP4.44
TPSA89.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.45
LogP ≤ 54.44
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]-3-(4-fluorophenyl)sulfonylpropanamide?
The IUPAC name of N-[3-(1,3-benzoxazol-2-yl)phenyl]-3-(4-fluorophenyl)sulfonylpropanamide (CID 16799531) is N-[3-(1,3-benzoxazol-2-yl)phenyl]-3-(4-fluorophenyl)sulfonylpropanamide.
What is the SMILES notation for N-[3-(1,3-benzoxazol-2-yl)phenyl]-3-(4-fluorophenyl)sulfonylpropanamide?
The canonical SMILES for N-[3-(1,3-benzoxazol-2-yl)phenyl]-3-(4-fluorophenyl)sulfonylpropanamide is O=C(CCS(=O)(=O)c1ccc(F)cc1)Nc1cccc(-c2nc3ccccc3o2)c1.
What is the InChIKey of N-[3-(1,3-benzoxazol-2-yl)phenyl]-3-(4-fluorophenyl)sulfonylpropanamide?
The InChIKey is NJSSOJYNRSQWLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN2O4S/c23-16-8-10-18(11-9-16)30(27,28)13-12-21(26)24-17-5-3-4-15(14-17)22-25-19-6-1-2-7-20(19)29-22/h1-11,14H,12-13H2,(H,24,26).
What are the key properties of N-[3-(1,3-benzoxazol-2-yl)phenyl]-3-(4-fluorophenyl)sulfonylpropanamide?
N-[3-(1,3-benzoxazol-2-yl)phenyl]-3-(4-fluorophenyl)sulfonylpropanamide has a molecular weight of 424.45 g/mol, XLogP of 4.44, 6 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]-3-(4-fluorophenyl)sulfonylpropanamide is sourced from PubChem (CID 16799531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).