(3-bromo-2-hydroxy-5-methylphenyl)-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]methanone

C17H20BrN3O5S — CID 55928835

IUPAC(3-bromo-2-hydroxy-5-methylphenyl)-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]methanone
SMILESCc1cc(Br)c(O)c(C(=O)N2CCN(S(=O)(=O)c3c(C)noc3C)CC2)c1
InChIInChI=1S/C17H20BrN3O5S/c1-10-8-13(15(22)14(18)9-10)17(23)20-4-6-21(7-5-20)27(24,25)16-11(2)19-26-12(16)3/h8-9,22H,4-7H2,1-3H3
InChIKeyXAVOYTXTAFQDKG-UHFFFAOYSA-N
MW458.33 g/mol
LogP2.21
Rot. Bonds3

About (3-bromo-2-hydroxy-5-methylphenyl)-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]methanone

(3-bromo-2-hydroxy-5-methylphenyl)-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]methanone (PubChem CID 55928835) has the molecular formula C17H20BrN3O5S and a molecular weight of 458.33 g/mol. Its IUPAC name is (3-bromo-2-hydroxy-5-methylphenyl)-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3-bromo-2-hydroxy-5-methylphenyl)-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]methanone
PubChem CID55928835
Molecular FormulaC17H20BrN3O5S
Molecular Weight458.33 g/mol
Exact Mass457.03
IUPAC Name(3-bromo-2-hydroxy-5-methylphenyl)-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]methanone
SMILESCc1cc(Br)c(O)c(C(=O)N2CCN(S(=O)(=O)c3c(C)noc3C)CC2)c1
InChIInChI=1S/C17H20BrN3O5S/c1-10-8-13(15(22)14(18)9-10)17(23)20-4-6-21(7-5-20)27(24,25)16-11(2)19-26-12(16)3/h8-9,22H,4-7H2,1-3H3
InChIKeyXAVOYTXTAFQDKG-UHFFFAOYSA-N
XLogP2.21
TPSA103.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.33
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2-bromo-5-fluorophenyl)-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]methanone
CID 41362911
(5-chloro-2-hydroxyphenyl)-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]methanone
CID 18119578
(2,4-difluorophenyl)-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]methanone
CID 9150819
1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]ethanone
CID 3345472
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone
CID 108569871
(3-bromo-2-hydroxy-5-methylphenyl)-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 55940824
(3-bromo-2-hydroxy-5-methylphenyl)-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone
CID 55929141
[2-(2,3-dimethylanilino)phenyl]-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]methanone
CID 41283537
(3-aminophenyl)-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]methanone;hydrochloride
CID 119694725
2,3-dihydro-1,4-benzodioxin-6-yl-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]methanone
CID 9150905
(2-anilinophenyl)-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]methanone
CID 17481067
1-benzofuran-2-yl-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]methanone
CID 9151007

Frequently Asked Questions

What is the IUPAC name of (3-bromo-2-hydroxy-5-methylphenyl)-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]methanone?
The IUPAC name of (3-bromo-2-hydroxy-5-methylphenyl)-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]methanone (CID 55928835) is (3-bromo-2-hydroxy-5-methylphenyl)-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]methanone.
What is the SMILES notation for (3-bromo-2-hydroxy-5-methylphenyl)-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]methanone?
The canonical SMILES for (3-bromo-2-hydroxy-5-methylphenyl)-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]methanone is Cc1cc(Br)c(O)c(C(=O)N2CCN(S(=O)(=O)c3c(C)noc3C)CC2)c1.
What is the InChIKey of (3-bromo-2-hydroxy-5-methylphenyl)-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]methanone?
The InChIKey is XAVOYTXTAFQDKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrN3O5S/c1-10-8-13(15(22)14(18)9-10)17(23)20-4-6-21(7-5-20)27(24,25)16-11(2)19-26-12(16)3/h8-9,22H,4-7H2,1-3H3.
What are the key properties of (3-bromo-2-hydroxy-5-methylphenyl)-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]methanone?
(3-bromo-2-hydroxy-5-methylphenyl)-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]methanone has a molecular weight of 458.33 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-2-hydroxy-5-methylphenyl)-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]methanone is sourced from PubChem (CID 55928835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).