[4-(4-bromo-3-methylphenyl)sulfonylpiperazin-1-yl]-cyclopentylmethanone

C17H23BrN2O3S — CID 8699978

IUPAC[4-(4-bromo-3-methylphenyl)sulfonylpiperazin-1-yl]-cyclopentylmethanone
SMILESCc1cc(S(=O)(=O)N2CCN(C(=O)C3CCCC3)CC2)ccc1Br
InChIInChI=1S/C17H23BrN2O3S/c1-13-12-15(6-7-16(13)18)24(22,23)20-10-8-19(9-11-20)17(21)14-4-2-3-5-14/h6-7,12,14H,2-5,8-11H2,1H3
InChIKeySRDQUXFWKNKDIM-UHFFFAOYSA-N
MW415.35 g/mol
LogP2.78
Rot. Bonds3

About [4-(4-bromo-3-methylphenyl)sulfonylpiperazin-1-yl]-cyclopentylmethanone

[4-(4-bromo-3-methylphenyl)sulfonylpiperazin-1-yl]-cyclopentylmethanone (PubChem CID 8699978) has the molecular formula C17H23BrN2O3S and a molecular weight of 415.35 g/mol. Its IUPAC name is [4-(4-bromo-3-methylphenyl)sulfonylpiperazin-1-yl]-cyclopentylmethanone.

Molecular Properties

Compound Name[4-(4-bromo-3-methylphenyl)sulfonylpiperazin-1-yl]-cyclopentylmethanone
PubChem CID8699978
Molecular FormulaC17H23BrN2O3S
Molecular Weight415.35 g/mol
Exact Mass414.06
IUPAC Name[4-(4-bromo-3-methylphenyl)sulfonylpiperazin-1-yl]-cyclopentylmethanone
SMILESCc1cc(S(=O)(=O)N2CCN(C(=O)C3CCCC3)CC2)ccc1Br
InChIInChI=1S/C17H23BrN2O3S/c1-13-12-15(6-7-16(13)18)24(22,23)20-10-8-19(9-11-20)17(21)14-4-2-3-5-14/h6-7,12,14H,2-5,8-11H2,1H3
InChIKeySRDQUXFWKNKDIM-UHFFFAOYSA-N
XLogP2.78
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.35
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-bromo-3-methylphenyl)sulfonylpyrrolidine
CID 4885054
[1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 4806788
cyclopentyl-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone
CID 38838505
ethyl 4-(4-bromo-3-methylphenyl)sulfonylpiperazine-1-carboxylate
CID 26947788
[1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone
CID 24667255
[1-(4-chloro-3-methylphenyl)sulfonylpiperidin-4-yl]-piperidin-1-ylmethanone
CID 113003064
cyclohexyl-[4-(2-methyl-5-methylsulfonylphenyl)sulfonylpiperazin-1-yl]methanone
CID 55853869
cyclobutyl-[4-(3-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone
CID 110799404
cyclobutyl-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]methanone
CID 8641227
(3R)-1-(4-bromo-3-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 129368746
cyclopentyl-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 8924226
[4-(1,3-benzodioxol-5-ylsulfonyl)piperazin-1-yl]-cyclohexylmethanone
CID 110347021

Frequently Asked Questions

What is the IUPAC name of [4-(4-bromo-3-methylphenyl)sulfonylpiperazin-1-yl]-cyclopentylmethanone?
The IUPAC name of [4-(4-bromo-3-methylphenyl)sulfonylpiperazin-1-yl]-cyclopentylmethanone (CID 8699978) is [4-(4-bromo-3-methylphenyl)sulfonylpiperazin-1-yl]-cyclopentylmethanone.
What is the SMILES notation for [4-(4-bromo-3-methylphenyl)sulfonylpiperazin-1-yl]-cyclopentylmethanone?
The canonical SMILES for [4-(4-bromo-3-methylphenyl)sulfonylpiperazin-1-yl]-cyclopentylmethanone is Cc1cc(S(=O)(=O)N2CCN(C(=O)C3CCCC3)CC2)ccc1Br.
What is the InChIKey of [4-(4-bromo-3-methylphenyl)sulfonylpiperazin-1-yl]-cyclopentylmethanone?
The InChIKey is SRDQUXFWKNKDIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrN2O3S/c1-13-12-15(6-7-16(13)18)24(22,23)20-10-8-19(9-11-20)17(21)14-4-2-3-5-14/h6-7,12,14H,2-5,8-11H2,1H3.
What are the key properties of [4-(4-bromo-3-methylphenyl)sulfonylpiperazin-1-yl]-cyclopentylmethanone?
[4-(4-bromo-3-methylphenyl)sulfonylpiperazin-1-yl]-cyclopentylmethanone has a molecular weight of 415.35 g/mol, XLogP of 2.78, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-bromo-3-methylphenyl)sulfonylpiperazin-1-yl]-cyclopentylmethanone is sourced from PubChem (CID 8699978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).