4-(4-bromophenyl)sulfonyl-2-(4-chlorophenyl)-N-(3-methoxyphenyl)-1,3-oxazol-5-amine

C22H16BrClN2O4S — CID 4704871

IUPAC4-(4-bromophenyl)sulfonyl-2-(4-chlorophenyl)-N-(3-methoxyphenyl)-1,3-oxazol-5-amine
SMILESCOc1cccc(Nc2oc(-c3ccc(Cl)cc3)nc2S(=O)(=O)c2ccc(Br)cc2)c1
InChIInChI=1S/C22H16BrClN2O4S/c1-29-18-4-2-3-17(13-18)25-21-22(31(27,28)19-11-7-15(23)8-12-19)26-20(30-21)14-5-9-16(24)10-6-14/h2-13,25H,1H3
InChIKeyYUMMUNCYBRWKTD-UHFFFAOYSA-N
MW519.80 g/mol
LogP6.34
Rot. Bonds6

About 4-(4-bromophenyl)sulfonyl-2-(4-chlorophenyl)-N-(3-methoxyphenyl)-1,3-oxazol-5-amine

4-(4-bromophenyl)sulfonyl-2-(4-chlorophenyl)-N-(3-methoxyphenyl)-1,3-oxazol-5-amine (PubChem CID 4704871) has the molecular formula C22H16BrClN2O4S and a molecular weight of 519.80 g/mol. Its IUPAC name is 4-(4-bromophenyl)sulfonyl-2-(4-chlorophenyl)-N-(3-methoxyphenyl)-1,3-oxazol-5-amine.

Molecular Properties

Compound Name4-(4-bromophenyl)sulfonyl-2-(4-chlorophenyl)-N-(3-methoxyphenyl)-1,3-oxazol-5-amine
PubChem CID4704871
Molecular FormulaC22H16BrClN2O4S
Molecular Weight519.80 g/mol
Exact Mass517.97
IUPAC Name4-(4-bromophenyl)sulfonyl-2-(4-chlorophenyl)-N-(3-methoxyphenyl)-1,3-oxazol-5-amine
SMILESCOc1cccc(Nc2oc(-c3ccc(Cl)cc3)nc2S(=O)(=O)c2ccc(Br)cc2)c1
InChIInChI=1S/C22H16BrClN2O4S/c1-29-18-4-2-3-17(13-18)25-21-22(31(27,28)19-11-7-15(23)8-12-19)26-20(30-21)14-5-9-16(24)10-6-14/h2-13,25H,1H3
InChIKeyYUMMUNCYBRWKTD-UHFFFAOYSA-N
XLogP6.34
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.80
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)sulfonyl-2-(4-chlorophenyl)-N-(3-methoxyphenyl)-1,3-oxazol-5-amine?
The IUPAC name of 4-(4-bromophenyl)sulfonyl-2-(4-chlorophenyl)-N-(3-methoxyphenyl)-1,3-oxazol-5-amine (CID 4704871) is 4-(4-bromophenyl)sulfonyl-2-(4-chlorophenyl)-N-(3-methoxyphenyl)-1,3-oxazol-5-amine.
What is the SMILES notation for 4-(4-bromophenyl)sulfonyl-2-(4-chlorophenyl)-N-(3-methoxyphenyl)-1,3-oxazol-5-amine?
The canonical SMILES for 4-(4-bromophenyl)sulfonyl-2-(4-chlorophenyl)-N-(3-methoxyphenyl)-1,3-oxazol-5-amine is COc1cccc(Nc2oc(-c3ccc(Cl)cc3)nc2S(=O)(=O)c2ccc(Br)cc2)c1.
What is the InChIKey of 4-(4-bromophenyl)sulfonyl-2-(4-chlorophenyl)-N-(3-methoxyphenyl)-1,3-oxazol-5-amine?
The InChIKey is YUMMUNCYBRWKTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16BrClN2O4S/c1-29-18-4-2-3-17(13-18)25-21-22(31(27,28)19-11-7-15(23)8-12-19)26-20(30-21)14-5-9-16(24)10-6-14/h2-13,25H,1H3.
What are the key properties of 4-(4-bromophenyl)sulfonyl-2-(4-chlorophenyl)-N-(3-methoxyphenyl)-1,3-oxazol-5-amine?
4-(4-bromophenyl)sulfonyl-2-(4-chlorophenyl)-N-(3-methoxyphenyl)-1,3-oxazol-5-amine has a molecular weight of 519.80 g/mol, XLogP of 6.34, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)sulfonyl-2-(4-chlorophenyl)-N-(3-methoxyphenyl)-1,3-oxazol-5-amine is sourced from PubChem (CID 4704871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).