[4-(benzenesulfonyl)-5-(4-chlorophenyl)-1,2-oxazol-3-yl]-(4-bromophenyl)methanone

C22H13BrClNO4S — CID 2753589

IUPAC[4-(benzenesulfonyl)-5-(4-chlorophenyl)-1,2-oxazol-3-yl]-(4-bromophenyl)methanone
SMILESO=C(c1ccc(Br)cc1)c1noc(-c2ccc(Cl)cc2)c1S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H13BrClNO4S/c23-16-10-6-14(7-11-16)20(26)19-22(30(27,28)18-4-2-1-3-5-18)21(29-25-19)15-8-12-17(24)13-9-15/h1-13H
InChIKeyZUPMTJJQQBGPMJ-UHFFFAOYSA-N
MW502.77 g/mol
LogP5.82
Rot. Bonds5

About [4-(benzenesulfonyl)-5-(4-chlorophenyl)-1,2-oxazol-3-yl]-(4-bromophenyl)methanone

[4-(benzenesulfonyl)-5-(4-chlorophenyl)-1,2-oxazol-3-yl]-(4-bromophenyl)methanone (PubChem CID 2753589) has the molecular formula C22H13BrClNO4S and a molecular weight of 502.77 g/mol. Its IUPAC name is [4-(benzenesulfonyl)-5-(4-chlorophenyl)-1,2-oxazol-3-yl]-(4-bromophenyl)methanone.

Molecular Properties

Compound Name[4-(benzenesulfonyl)-5-(4-chlorophenyl)-1,2-oxazol-3-yl]-(4-bromophenyl)methanone
PubChem CID2753589
Molecular FormulaC22H13BrClNO4S
Molecular Weight502.77 g/mol
Exact Mass500.94
IUPAC Name[4-(benzenesulfonyl)-5-(4-chlorophenyl)-1,2-oxazol-3-yl]-(4-bromophenyl)methanone
SMILESO=C(c1ccc(Br)cc1)c1noc(-c2ccc(Cl)cc2)c1S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H13BrClNO4S/c23-16-10-6-14(7-11-16)20(26)19-22(30(27,28)18-4-2-1-3-5-18)21(29-25-19)15-8-12-17(24)13-9-15/h1-13H
InChIKeyZUPMTJJQQBGPMJ-UHFFFAOYSA-N
XLogP5.82
TPSA77.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.77
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-(benzenesulfonyl)-5-(4-chlorophenyl)-1,2-oxazole-3-carbonyl]-N-hydroxybenzeneamine oxide
CID 163157178
[4-(benzenesulfonyl)-5-(furan-2-yl)-1,2-oxazol-3-yl]-phenylmethanone
CID 5228759
[4-(benzenesulfonyl)-5-(4-methylphenyl)-1,2-oxazol-3-yl]-(furan-2-yl)methanone
CID 5047307
[5-amino-4-(benzenesulfonyl)-3-(4-bromophenyl)-1H-pyrrol-2-yl]-phenylmethanone
CID 52912318
[3-amino-4-(benzenesulfonyl)-5-(4-chloroanilino)thiophen-2-yl]-(4-methylphenyl)methanone
CID 46350732
bis(4-chlorophenyl)methanone;(4-bromophenyl)-(4-fluorophenyl)methanone;1-(4-bromophenyl)sulfonyl-4-fluorobenzene;1-chloro-4-(4-chlorophenyl)sulfonylbenzene;(4-chlorophenyl)-(4-fluorophenyl)methanone;1-(4-chlorophenyl)sulfonyl-4-fluorobenzene;1-fluoro-4-(4-iodophenyl)sulfonylbenzene;(4-fluorophenyl)-(4-iodophenyl)methanone
CID 160739447
(4-nitroso-5-phenyl-1,2-oxazol-3-yl)-phenylmethanone
CID 87092127
[4-(benzenesulfonyl)phenyl]-phenylmethanone
CID 1040286
(4-chlorophenyl)-phenylmethanone dichloride
CID 22505815
[5-(4-bromobenzoyl)-4-(4-chlorophenyl)thiophen-2-yl]-(4-bromophenyl)methanone
CID 71573568
[3-[(4-bromophenyl)sulfonylmethyl]-1-benzofuran-2-yl]-(4-chlorophenyl)methanone
CID 3796343
[5-(4-chlorophenyl)-3-phenyl-1,2-oxazol-4-yl]methanol
CID 131868430

Frequently Asked Questions

What is the IUPAC name of [4-(benzenesulfonyl)-5-(4-chlorophenyl)-1,2-oxazol-3-yl]-(4-bromophenyl)methanone?
The IUPAC name of [4-(benzenesulfonyl)-5-(4-chlorophenyl)-1,2-oxazol-3-yl]-(4-bromophenyl)methanone (CID 2753589) is [4-(benzenesulfonyl)-5-(4-chlorophenyl)-1,2-oxazol-3-yl]-(4-bromophenyl)methanone.
What is the SMILES notation for [4-(benzenesulfonyl)-5-(4-chlorophenyl)-1,2-oxazol-3-yl]-(4-bromophenyl)methanone?
The canonical SMILES for [4-(benzenesulfonyl)-5-(4-chlorophenyl)-1,2-oxazol-3-yl]-(4-bromophenyl)methanone is O=C(c1ccc(Br)cc1)c1noc(-c2ccc(Cl)cc2)c1S(=O)(=O)c1ccccc1.
What is the InChIKey of [4-(benzenesulfonyl)-5-(4-chlorophenyl)-1,2-oxazol-3-yl]-(4-bromophenyl)methanone?
The InChIKey is ZUPMTJJQQBGPMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13BrClNO4S/c23-16-10-6-14(7-11-16)20(26)19-22(30(27,28)18-4-2-1-3-5-18)21(29-25-19)15-8-12-17(24)13-9-15/h1-13H.
What are the key properties of [4-(benzenesulfonyl)-5-(4-chlorophenyl)-1,2-oxazol-3-yl]-(4-bromophenyl)methanone?
[4-(benzenesulfonyl)-5-(4-chlorophenyl)-1,2-oxazol-3-yl]-(4-bromophenyl)methanone has a molecular weight of 502.77 g/mol, XLogP of 5.82, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(benzenesulfonyl)-5-(4-chlorophenyl)-1,2-oxazol-3-yl]-(4-bromophenyl)methanone is sourced from PubChem (CID 2753589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).