4-(benzenesulfonyl)-N-(4-fluorophenyl)-2-(4-methoxyphenyl)-1,3-oxazol-5-amine

C22H17FN2O4S — CID 18826989

IUPAC4-(benzenesulfonyl)-N-(4-fluorophenyl)-2-(4-methoxyphenyl)-1,3-oxazol-5-amine
SMILESCOc1ccc(-c2nc(S(=O)(=O)c3ccccc3)c(Nc3ccc(F)cc3)o2)cc1
InChIInChI=1S/C22H17FN2O4S/c1-28-18-13-7-15(8-14-18)20-25-22(30(26,27)19-5-3-2-4-6-19)21(29-20)24-17-11-9-16(23)10-12-17/h2-14,24H,1H3
InChIKeyBAEBSFAGJNDICT-UHFFFAOYSA-N
MW424.45 g/mol
LogP5.07
Rot. Bonds6

About 4-(benzenesulfonyl)-N-(4-fluorophenyl)-2-(4-methoxyphenyl)-1,3-oxazol-5-amine

4-(benzenesulfonyl)-N-(4-fluorophenyl)-2-(4-methoxyphenyl)-1,3-oxazol-5-amine (PubChem CID 18826989) has the molecular formula C22H17FN2O4S and a molecular weight of 424.45 g/mol. Its IUPAC name is 4-(benzenesulfonyl)-N-(4-fluorophenyl)-2-(4-methoxyphenyl)-1,3-oxazol-5-amine.

Molecular Properties

Compound Name4-(benzenesulfonyl)-N-(4-fluorophenyl)-2-(4-methoxyphenyl)-1,3-oxazol-5-amine
PubChem CID18826989
Molecular FormulaC22H17FN2O4S
Molecular Weight424.45 g/mol
Exact Mass424.09
IUPAC Name4-(benzenesulfonyl)-N-(4-fluorophenyl)-2-(4-methoxyphenyl)-1,3-oxazol-5-amine
SMILESCOc1ccc(-c2nc(S(=O)(=O)c3ccccc3)c(Nc3ccc(F)cc3)o2)cc1
InChIInChI=1S/C22H17FN2O4S/c1-28-18-13-7-15(8-14-18)20-25-22(30(26,27)19-5-3-2-4-6-19)21(29-20)24-17-11-9-16(23)10-12-17/h2-14,24H,1H3
InChIKeyBAEBSFAGJNDICT-UHFFFAOYSA-N
XLogP5.07
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.45
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonyl)-N-(4-fluorophenyl)-2-(4-methoxyphenyl)-1,3-oxazol-5-amine?
The IUPAC name of 4-(benzenesulfonyl)-N-(4-fluorophenyl)-2-(4-methoxyphenyl)-1,3-oxazol-5-amine (CID 18826989) is 4-(benzenesulfonyl)-N-(4-fluorophenyl)-2-(4-methoxyphenyl)-1,3-oxazol-5-amine.
What is the SMILES notation for 4-(benzenesulfonyl)-N-(4-fluorophenyl)-2-(4-methoxyphenyl)-1,3-oxazol-5-amine?
The canonical SMILES for 4-(benzenesulfonyl)-N-(4-fluorophenyl)-2-(4-methoxyphenyl)-1,3-oxazol-5-amine is COc1ccc(-c2nc(S(=O)(=O)c3ccccc3)c(Nc3ccc(F)cc3)o2)cc1.
What is the InChIKey of 4-(benzenesulfonyl)-N-(4-fluorophenyl)-2-(4-methoxyphenyl)-1,3-oxazol-5-amine?
The InChIKey is BAEBSFAGJNDICT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN2O4S/c1-28-18-13-7-15(8-14-18)20-25-22(30(26,27)19-5-3-2-4-6-19)21(29-20)24-17-11-9-16(23)10-12-17/h2-14,24H,1H3.
What are the key properties of 4-(benzenesulfonyl)-N-(4-fluorophenyl)-2-(4-methoxyphenyl)-1,3-oxazol-5-amine?
4-(benzenesulfonyl)-N-(4-fluorophenyl)-2-(4-methoxyphenyl)-1,3-oxazol-5-amine has a molecular weight of 424.45 g/mol, XLogP of 5.07, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonyl)-N-(4-fluorophenyl)-2-(4-methoxyphenyl)-1,3-oxazol-5-amine is sourced from PubChem (CID 18826989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).