4-(3-bromo-4-methoxyphenyl)sulfonyl-3-ethylpiperazin-2-one

C13H17BrN2O4S — CID 63600524

IUPAC4-(3-bromo-4-methoxyphenyl)sulfonyl-3-ethylpiperazin-2-one
SMILESCCC1C(=O)NCCN1S(=O)(=O)c1ccc(OC)c(Br)c1
InChIInChI=1S/C13H17BrN2O4S/c1-3-11-13(17)15-6-7-16(11)21(18,19)9-4-5-12(20-2)10(14)8-9/h4-5,8,11H,3,6-7H2,1-2H3,(H,15,17)
InChIKeyPHWUMKKKPWCULV-UHFFFAOYSA-N
MW377.26 g/mol
LogP1.36
Rot. Bonds4

About 4-(3-bromo-4-methoxyphenyl)sulfonyl-3-ethylpiperazin-2-one

4-(3-bromo-4-methoxyphenyl)sulfonyl-3-ethylpiperazin-2-one (PubChem CID 63600524) has the molecular formula C13H17BrN2O4S and a molecular weight of 377.26 g/mol. Its IUPAC name is 4-(3-bromo-4-methoxyphenyl)sulfonyl-3-ethylpiperazin-2-one.

Molecular Properties

Compound Name4-(3-bromo-4-methoxyphenyl)sulfonyl-3-ethylpiperazin-2-one
PubChem CID63600524
Molecular FormulaC13H17BrN2O4S
Molecular Weight377.26 g/mol
Exact Mass376.01
IUPAC Name4-(3-bromo-4-methoxyphenyl)sulfonyl-3-ethylpiperazin-2-one
SMILESCCC1C(=O)NCCN1S(=O)(=O)c1ccc(OC)c(Br)c1
InChIInChI=1S/C13H17BrN2O4S/c1-3-11-13(17)15-6-7-16(11)21(18,19)9-4-5-12(20-2)10(14)8-9/h4-5,8,11H,3,6-7H2,1-2H3,(H,15,17)
InChIKeyPHWUMKKKPWCULV-UHFFFAOYSA-N
XLogP1.36
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.26
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3-bromo-4-methoxyphenyl)sulfonyl-3-methylpiperazin-2-one
CID 63362640
4-(3-bromo-4-chlorophenyl)sulfonyl-3-ethylpiperazin-2-one
CID 106546001
4-(3-bromo-4-methoxyphenyl)sulfonyl-2-ethylthiomorpholine
CID 115650859
1-(3-bromo-4-methoxyphenyl)sulfonyl-4-ethylpiperidine
CID 61060166
4-[(6-amino-3-pyridinyl)sulfonyl]-3-ethylpiperazin-2-one
CID 63604435
4-(3,5-difluorophenyl)sulfonyl-3-ethylpiperazin-2-one
CID 63600178
3-ethyl-4-[4-(ethylamino)phenyl]sulfonylpiperazin-2-one
CID 63604777
methyl 2-[(2R)-1-(4-bromophenyl)sulfonyl-3-oxopiperazin-2-yl]acetate
CID 25402199
4-(2-amino-4,6-dibromophenyl)sulfonyl-3-ethylpiperazin-2-one
CID 63602712
methyl 2-[1-(3-bromophenyl)sulfonyl-3-oxopiperazin-2-yl]acetate
CID 17404766
1-(3-bromo-4-methoxyphenyl)sulfonyl-2,4-dimethylpiperidine
CID 62330241
4-(4-methoxy-3-methylphenyl)sulfonyl-3-(4-methylphenyl)piperazin-2-one
CID 110420093

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-4-methoxyphenyl)sulfonyl-3-ethylpiperazin-2-one?
The IUPAC name of 4-(3-bromo-4-methoxyphenyl)sulfonyl-3-ethylpiperazin-2-one (CID 63600524) is 4-(3-bromo-4-methoxyphenyl)sulfonyl-3-ethylpiperazin-2-one.
What is the SMILES notation for 4-(3-bromo-4-methoxyphenyl)sulfonyl-3-ethylpiperazin-2-one?
The canonical SMILES for 4-(3-bromo-4-methoxyphenyl)sulfonyl-3-ethylpiperazin-2-one is CCC1C(=O)NCCN1S(=O)(=O)c1ccc(OC)c(Br)c1.
What is the InChIKey of 4-(3-bromo-4-methoxyphenyl)sulfonyl-3-ethylpiperazin-2-one?
The InChIKey is PHWUMKKKPWCULV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O4S/c1-3-11-13(17)15-6-7-16(11)21(18,19)9-4-5-12(20-2)10(14)8-9/h4-5,8,11H,3,6-7H2,1-2H3,(H,15,17).
What are the key properties of 4-(3-bromo-4-methoxyphenyl)sulfonyl-3-ethylpiperazin-2-one?
4-(3-bromo-4-methoxyphenyl)sulfonyl-3-ethylpiperazin-2-one has a molecular weight of 377.26 g/mol, XLogP of 1.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-4-methoxyphenyl)sulfonyl-3-ethylpiperazin-2-one is sourced from PubChem (CID 63600524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).