[4-(5-bromo-2,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-phenylmethanone

C19H21BrN2O5S — CID 23964874

IUPAC[4-(5-bromo-2,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-phenylmethanone
SMILESCOc1cc(OC)c(S(=O)(=O)N2CCN(C(=O)c3ccccc3)CC2)cc1Br
InChIInChI=1S/C19H21BrN2O5S/c1-26-16-13-17(27-2)18(12-15(16)20)28(24,25)22-10-8-21(9-11-22)19(23)14-6-4-3-5-7-14/h3-7,12-13H,8-11H2,1-2H3
InChIKeyMCJQEILFRYKVGR-UHFFFAOYSA-N
MW469.36 g/mol
LogP2.61
Rot. Bonds5

About [4-(5-bromo-2,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-phenylmethanone

[4-(5-bromo-2,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-phenylmethanone (PubChem CID 23964874) has the molecular formula C19H21BrN2O5S and a molecular weight of 469.36 g/mol. Its IUPAC name is [4-(5-bromo-2,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[4-(5-bromo-2,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-phenylmethanone
PubChem CID23964874
Molecular FormulaC19H21BrN2O5S
Molecular Weight469.36 g/mol
Exact Mass468.04
IUPAC Name[4-(5-bromo-2,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-phenylmethanone
SMILESCOc1cc(OC)c(S(=O)(=O)N2CCN(C(=O)c3ccccc3)CC2)cc1Br
InChIInChI=1S/C19H21BrN2O5S/c1-26-16-13-17(27-2)18(12-15(16)20)28(24,25)22-10-8-21(9-11-22)19(23)14-6-4-3-5-7-14/h3-7,12-13H,8-11H2,1-2H3
InChIKeyMCJQEILFRYKVGR-UHFFFAOYSA-N
XLogP2.61
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.36
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-yl]-phenylmethanone
CID 8799910
(3-chlorophenyl)-[4-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 108567986
4-(5-bromo-2,4-dimethoxyphenyl)sulfonylmorpholine
CID 13458319
[4-(2,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-pyridin-3-ylmethanone
CID 110364631
(3-bromo-4-methoxyphenyl)-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 41275187
dimethyl 2-(4-benzoylpiperazin-1-yl)sulfonylbenzene-1,4-dicarboxylate
CID 55352650
3-[4-(2-methoxy-5-methylphenyl)sulfonylpiperazine-1-carbonyl]benzoate
CID 2052004
N-[2-[4-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]benzamide
CID 108567929
[4-(benzenesulfonyl)piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 1148025
1-(5-bromo-2,4-dimethoxyphenyl)sulfonylpiperidin-4-amine;hydrochloride
CID 119959404
phenyl-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]methanone
CID 1010280
[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-phenylmethanone
CID 1074740

Frequently Asked Questions

What is the IUPAC name of [4-(5-bromo-2,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-phenylmethanone?
The IUPAC name of [4-(5-bromo-2,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-phenylmethanone (CID 23964874) is [4-(5-bromo-2,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-phenylmethanone.
What is the SMILES notation for [4-(5-bromo-2,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-phenylmethanone?
The canonical SMILES for [4-(5-bromo-2,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-phenylmethanone is COc1cc(OC)c(S(=O)(=O)N2CCN(C(=O)c3ccccc3)CC2)cc1Br.
What is the InChIKey of [4-(5-bromo-2,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-phenylmethanone?
The InChIKey is MCJQEILFRYKVGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN2O5S/c1-26-16-13-17(27-2)18(12-15(16)20)28(24,25)22-10-8-21(9-11-22)19(23)14-6-4-3-5-7-14/h3-7,12-13H,8-11H2,1-2H3.
What are the key properties of [4-(5-bromo-2,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-phenylmethanone?
[4-(5-bromo-2,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-phenylmethanone has a molecular weight of 469.36 g/mol, XLogP of 2.61, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-bromo-2,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-phenylmethanone is sourced from PubChem (CID 23964874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).