[4-(2-bromophenyl)sulfonylpiperazin-1-yl]-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]methanone

C23H24BrN3O5S — CID 25162607

IUPAC[4-(2-bromophenyl)sulfonylpiperazin-1-yl]-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]methanone
SMILESCc1noc(C)c1COc1ccccc1C(=O)N1CCN(S(=O)(=O)c2ccccc2Br)CC1
InChIInChI=1S/C23H24BrN3O5S/c1-16-19(17(2)32-25-16)15-31-21-9-5-3-7-18(21)23(28)26-11-13-27(14-12-26)33(29,30)22-10-6-4-8-20(22)24/h3-10H,11-15H2,1-2H3
InChIKeyYJLIPXYIUGVUMB-UHFFFAOYSA-N
MW534.43 g/mol
LogP3.78
Rot. Bonds6

About [4-(2-bromophenyl)sulfonylpiperazin-1-yl]-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]methanone

[4-(2-bromophenyl)sulfonylpiperazin-1-yl]-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]methanone (PubChem CID 25162607) has the molecular formula C23H24BrN3O5S and a molecular weight of 534.43 g/mol. Its IUPAC name is [4-(2-bromophenyl)sulfonylpiperazin-1-yl]-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]methanone.

Molecular Properties

Compound Name[4-(2-bromophenyl)sulfonylpiperazin-1-yl]-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]methanone
PubChem CID25162607
Molecular FormulaC23H24BrN3O5S
Molecular Weight534.43 g/mol
Exact Mass533.06
IUPAC Name[4-(2-bromophenyl)sulfonylpiperazin-1-yl]-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]methanone
SMILESCc1noc(C)c1COc1ccccc1C(=O)N1CCN(S(=O)(=O)c2ccccc2Br)CC1
InChIInChI=1S/C23H24BrN3O5S/c1-16-19(17(2)32-25-16)15-31-21-9-5-3-7-18(21)23(28)26-11-13-27(14-12-26)33(29,30)22-10-6-4-8-20(22)24/h3-10H,11-15H2,1-2H3
InChIKeyYJLIPXYIUGVUMB-UHFFFAOYSA-N
XLogP3.78
TPSA92.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.43
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-(2-bromophenyl)sulfonylpiperazin-1-yl]-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]methanone?
The IUPAC name of [4-(2-bromophenyl)sulfonylpiperazin-1-yl]-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]methanone (CID 25162607) is [4-(2-bromophenyl)sulfonylpiperazin-1-yl]-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]methanone.
What is the SMILES notation for [4-(2-bromophenyl)sulfonylpiperazin-1-yl]-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]methanone?
The canonical SMILES for [4-(2-bromophenyl)sulfonylpiperazin-1-yl]-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]methanone is Cc1noc(C)c1COc1ccccc1C(=O)N1CCN(S(=O)(=O)c2ccccc2Br)CC1.
What is the InChIKey of [4-(2-bromophenyl)sulfonylpiperazin-1-yl]-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]methanone?
The InChIKey is YJLIPXYIUGVUMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24BrN3O5S/c1-16-19(17(2)32-25-16)15-31-21-9-5-3-7-18(21)23(28)26-11-13-27(14-12-26)33(29,30)22-10-6-4-8-20(22)24/h3-10H,11-15H2,1-2H3.
What are the key properties of [4-(2-bromophenyl)sulfonylpiperazin-1-yl]-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]methanone?
[4-(2-bromophenyl)sulfonylpiperazin-1-yl]-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]methanone has a molecular weight of 534.43 g/mol, XLogP of 3.78, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-bromophenyl)sulfonylpiperazin-1-yl]-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]methanone is sourced from PubChem (CID 25162607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).