4-(4-bromophenyl)sulfonyl-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]piperazin-2-one

C23H27BrN4O5S — CID 16584902

IUPAC4-(4-bromophenyl)sulfonyl-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]piperazin-2-one
SMILESCOc1ccc(N2CCN(C(=O)CC3C(=O)NCCN3S(=O)(=O)c3ccc(Br)cc3)CC2)cc1
InChIInChI=1S/C23H27BrN4O5S/c1-33-19-6-4-18(5-7-19)26-12-14-27(15-13-26)22(29)16-21-23(30)25-10-11-28(21)34(31,32)20-8-2-17(24)3-9-20/h2-9,21H,10-16H2,1H3,(H,25,30)
InChIKeyOJXGOSGVYGFKFP-UHFFFAOYSA-N
MW551.46 g/mol
LogP1.69
Rot. Bonds6

About 4-(4-bromophenyl)sulfonyl-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]piperazin-2-one

4-(4-bromophenyl)sulfonyl-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]piperazin-2-one (PubChem CID 16584902) has the molecular formula C23H27BrN4O5S and a molecular weight of 551.46 g/mol. Its IUPAC name is 4-(4-bromophenyl)sulfonyl-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]piperazin-2-one.

Molecular Properties

Compound Name4-(4-bromophenyl)sulfonyl-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]piperazin-2-one
PubChem CID16584902
Molecular FormulaC23H27BrN4O5S
Molecular Weight551.46 g/mol
Exact Mass550.09
IUPAC Name4-(4-bromophenyl)sulfonyl-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]piperazin-2-one
SMILESCOc1ccc(N2CCN(C(=O)CC3C(=O)NCCN3S(=O)(=O)c3ccc(Br)cc3)CC2)cc1
InChIInChI=1S/C23H27BrN4O5S/c1-33-19-6-4-18(5-7-19)26-12-14-27(15-13-26)22(29)16-21-23(30)25-10-11-28(21)34(31,32)20-8-2-17(24)3-9-20/h2-9,21H,10-16H2,1H3,(H,25,30)
InChIKeyOJXGOSGVYGFKFP-UHFFFAOYSA-N
XLogP1.69
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.46
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

(3R)-4-(benzenesulfonyl)-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]piperazin-2-one
CID 40933027
methyl 2-[(2R)-1-(4-bromophenyl)sulfonyl-3-oxopiperazin-2-yl]acetate
CID 25402199
N-[4-[(2R)-3-oxo-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]piperazin-1-yl]sulfonylphenyl]acetamide
CID 40933065
(3S)-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-4-(2-methylbenzoyl)piperazin-2-one
CID 41281506
(3S)-4-(3,4-dimethoxybenzoyl)-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]piperazin-2-one
CID 41281501
N-(4-bromophenyl)-2-[(2S)-1-[2-[4-(4-methoxyphenyl)piperazin-1-yl]acetyl]-3-oxopiperazin-2-yl]acetamide
CID 98281204
methyl 2-[1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetate
CID 17404752
ethyl 2-[(2R)-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetate
CID 1479019
methyl 2-[1-(3-bromophenyl)sulfonyl-3-oxopiperazin-2-yl]acetate
CID 17404766
ethyl 2-[(2S)-1-(benzenesulfonyl)-3-oxopiperazin-2-yl]acetate
CID 1479034
1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 4815524
2-chloro-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone;hydrochloride
CID 43810420

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)sulfonyl-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]piperazin-2-one?
The IUPAC name of 4-(4-bromophenyl)sulfonyl-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]piperazin-2-one (CID 16584902) is 4-(4-bromophenyl)sulfonyl-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]piperazin-2-one.
What is the SMILES notation for 4-(4-bromophenyl)sulfonyl-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]piperazin-2-one?
The canonical SMILES for 4-(4-bromophenyl)sulfonyl-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]piperazin-2-one is COc1ccc(N2CCN(C(=O)CC3C(=O)NCCN3S(=O)(=O)c3ccc(Br)cc3)CC2)cc1.
What is the InChIKey of 4-(4-bromophenyl)sulfonyl-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]piperazin-2-one?
The InChIKey is OJXGOSGVYGFKFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27BrN4O5S/c1-33-19-6-4-18(5-7-19)26-12-14-27(15-13-26)22(29)16-21-23(30)25-10-11-28(21)34(31,32)20-8-2-17(24)3-9-20/h2-9,21H,10-16H2,1H3,(H,25,30).
What are the key properties of 4-(4-bromophenyl)sulfonyl-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]piperazin-2-one?
4-(4-bromophenyl)sulfonyl-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]piperazin-2-one has a molecular weight of 551.46 g/mol, XLogP of 1.69, 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-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]piperazin-2-one is sourced from PubChem (CID 16584902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).