4-(4-bromophenyl)sulfonyl-2-(4-ethoxyphenyl)-N-[(4-methoxyphenyl)methyl]-1,3-oxazol-5-amine

C25H23BrN2O5S — CID 18826304

IUPAC4-(4-bromophenyl)sulfonyl-2-(4-ethoxyphenyl)-N-[(4-methoxyphenyl)methyl]-1,3-oxazol-5-amine
SMILESCCOc1ccc(-c2nc(S(=O)(=O)c3ccc(Br)cc3)c(NCc3ccc(OC)cc3)o2)cc1
InChIInChI=1S/C25H23BrN2O5S/c1-3-32-21-12-6-18(7-13-21)23-28-25(34(29,30)22-14-8-19(26)9-15-22)24(33-23)27-16-17-4-10-20(31-2)11-5-17/h4-15,27H,3,16H2,1-2H3
InChIKeyJPGDFDJSMHMHTC-UHFFFAOYSA-N
MW543.44 g/mol
LogP5.96
Rot. Bonds9

About 4-(4-bromophenyl)sulfonyl-2-(4-ethoxyphenyl)-N-[(4-methoxyphenyl)methyl]-1,3-oxazol-5-amine

4-(4-bromophenyl)sulfonyl-2-(4-ethoxyphenyl)-N-[(4-methoxyphenyl)methyl]-1,3-oxazol-5-amine (PubChem CID 18826304) has the molecular formula C25H23BrN2O5S and a molecular weight of 543.44 g/mol. Its IUPAC name is 4-(4-bromophenyl)sulfonyl-2-(4-ethoxyphenyl)-N-[(4-methoxyphenyl)methyl]-1,3-oxazol-5-amine.

Molecular Properties

Compound Name4-(4-bromophenyl)sulfonyl-2-(4-ethoxyphenyl)-N-[(4-methoxyphenyl)methyl]-1,3-oxazol-5-amine
PubChem CID18826304
Molecular FormulaC25H23BrN2O5S
Molecular Weight543.44 g/mol
Exact Mass542.05
IUPAC Name4-(4-bromophenyl)sulfonyl-2-(4-ethoxyphenyl)-N-[(4-methoxyphenyl)methyl]-1,3-oxazol-5-amine
SMILESCCOc1ccc(-c2nc(S(=O)(=O)c3ccc(Br)cc3)c(NCc3ccc(OC)cc3)o2)cc1
InChIInChI=1S/C25H23BrN2O5S/c1-3-32-21-12-6-18(7-13-21)23-28-25(34(29,30)22-14-8-19(26)9-15-22)24(33-23)27-16-17-4-10-20(31-2)11-5-17/h4-15,27H,3,16H2,1-2H3
InChIKeyJPGDFDJSMHMHTC-UHFFFAOYSA-N
XLogP5.96
TPSA90.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.44
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)sulfonyl-2-(4-ethoxyphenyl)-N-[(4-methoxyphenyl)methyl]-1,3-oxazol-5-amine?
The IUPAC name of 4-(4-bromophenyl)sulfonyl-2-(4-ethoxyphenyl)-N-[(4-methoxyphenyl)methyl]-1,3-oxazol-5-amine (CID 18826304) is 4-(4-bromophenyl)sulfonyl-2-(4-ethoxyphenyl)-N-[(4-methoxyphenyl)methyl]-1,3-oxazol-5-amine.
What is the SMILES notation for 4-(4-bromophenyl)sulfonyl-2-(4-ethoxyphenyl)-N-[(4-methoxyphenyl)methyl]-1,3-oxazol-5-amine?
The canonical SMILES for 4-(4-bromophenyl)sulfonyl-2-(4-ethoxyphenyl)-N-[(4-methoxyphenyl)methyl]-1,3-oxazol-5-amine is CCOc1ccc(-c2nc(S(=O)(=O)c3ccc(Br)cc3)c(NCc3ccc(OC)cc3)o2)cc1.
What is the InChIKey of 4-(4-bromophenyl)sulfonyl-2-(4-ethoxyphenyl)-N-[(4-methoxyphenyl)methyl]-1,3-oxazol-5-amine?
The InChIKey is JPGDFDJSMHMHTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23BrN2O5S/c1-3-32-21-12-6-18(7-13-21)23-28-25(34(29,30)22-14-8-19(26)9-15-22)24(33-23)27-16-17-4-10-20(31-2)11-5-17/h4-15,27H,3,16H2,1-2H3.
What are the key properties of 4-(4-bromophenyl)sulfonyl-2-(4-ethoxyphenyl)-N-[(4-methoxyphenyl)methyl]-1,3-oxazol-5-amine?
4-(4-bromophenyl)sulfonyl-2-(4-ethoxyphenyl)-N-[(4-methoxyphenyl)methyl]-1,3-oxazol-5-amine has a molecular weight of 543.44 g/mol, XLogP of 5.96, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)sulfonyl-2-(4-ethoxyphenyl)-N-[(4-methoxyphenyl)methyl]-1,3-oxazol-5-amine is sourced from PubChem (CID 18826304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).