4-(4-bromophenyl)sulfonyl-1-[(2S)-2-methylpiperazin-1-yl]butan-1-one

C15H21BrN2O3S — CID 124571632

IUPAC4-(4-bromophenyl)sulfonyl-1-[(2S)-2-methylpiperazin-1-yl]butan-1-one
SMILESC[C@H]1CNCCN1C(=O)CCCS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C15H21BrN2O3S/c1-12-11-17-8-9-18(12)15(19)3-2-10-22(20,21)14-6-4-13(16)5-7-14/h4-7,12,17H,2-3,8-11H2,1H3/t12-/m0/s1
InChIKeyFIIRUQWNRAQMNY-LBPRGKRZSA-N
MW389.32 g/mol
LogP1.82
Rot. Bonds5

About 4-(4-bromophenyl)sulfonyl-1-[(2S)-2-methylpiperazin-1-yl]butan-1-one

4-(4-bromophenyl)sulfonyl-1-[(2S)-2-methylpiperazin-1-yl]butan-1-one (PubChem CID 124571632) has the molecular formula C15H21BrN2O3S and a molecular weight of 389.32 g/mol. Its IUPAC name is 4-(4-bromophenyl)sulfonyl-1-[(2S)-2-methylpiperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-(4-bromophenyl)sulfonyl-1-[(2S)-2-methylpiperazin-1-yl]butan-1-one
PubChem CID124571632
Molecular FormulaC15H21BrN2O3S
Molecular Weight389.32 g/mol
Exact Mass388.05
IUPAC Name4-(4-bromophenyl)sulfonyl-1-[(2S)-2-methylpiperazin-1-yl]butan-1-one
SMILESC[C@H]1CNCCN1C(=O)CCCS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C15H21BrN2O3S/c1-12-11-17-8-9-18(12)15(19)3-2-10-22(20,21)14-6-4-13(16)5-7-14/h4-7,12,17H,2-3,8-11H2,1H3/t12-/m0/s1
InChIKeyFIIRUQWNRAQMNY-LBPRGKRZSA-N
XLogP1.82
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.32
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-bromophenyl)sulfonyl-1-piperazin-1-ylbutan-1-one;hydrochloride
CID 119402390
5-(4-bromophenoxy)-1-(2-methylpiperazin-1-yl)pentan-1-one
CID 119470273
(2R)-3-(4-bromophenyl)sulfonyl-2-methyl-1-[(2S)-2-methylpiperazin-1-yl]propan-1-one
CID 124571497
4-bromo-N-methyl-N-[2-(2-methylpiperazin-1-yl)-2-oxoethyl]benzenesulfonamide;hydrochloride
CID 119472559
3-(4-bromophenyl)sulfanyl-1-(2-methylpiperazin-1-yl)propan-1-one
CID 119473732
4-bromo-N-[3-(2-methylpiperazin-1-yl)-3-oxopropyl]benzamide;hydrochloride
CID 119472846
1-(2-methylpiperazin-1-yl)-4-pyrrolidin-1-ylsulfonylbutan-1-one;hydrochloride
CID 119469976
5,5-dimethyl-1-(2-methylpiperazin-1-yl)hexan-1-one
CID 115273038
(3R)-4-[4-(benzenesulfonyl)butanoyl]-3-methylpiperazin-2-one
CID 25283999
1-(5-bromo-2-methoxyphenyl)-4-(2-methylpiperazin-1-yl)butane-1,4-dione;hydrochloride
CID 119473304
1-(2-methylpiperazin-1-yl)-3-(4-morpholin-4-ylsulfonylphenyl)propan-1-one
CID 119473271
1-(2-methylpiperazin-1-yl)-2-(3-phenylpropylsulfonyl)ethanone;hydrochloride
CID 119472033

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)sulfonyl-1-[(2S)-2-methylpiperazin-1-yl]butan-1-one?
The IUPAC name of 4-(4-bromophenyl)sulfonyl-1-[(2S)-2-methylpiperazin-1-yl]butan-1-one (CID 124571632) is 4-(4-bromophenyl)sulfonyl-1-[(2S)-2-methylpiperazin-1-yl]butan-1-one.
What is the SMILES notation for 4-(4-bromophenyl)sulfonyl-1-[(2S)-2-methylpiperazin-1-yl]butan-1-one?
The canonical SMILES for 4-(4-bromophenyl)sulfonyl-1-[(2S)-2-methylpiperazin-1-yl]butan-1-one is C[C@H]1CNCCN1C(=O)CCCS(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of 4-(4-bromophenyl)sulfonyl-1-[(2S)-2-methylpiperazin-1-yl]butan-1-one?
The InChIKey is FIIRUQWNRAQMNY-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H21BrN2O3S/c1-12-11-17-8-9-18(12)15(19)3-2-10-22(20,21)14-6-4-13(16)5-7-14/h4-7,12,17H,2-3,8-11H2,1H3/t12-/m0/s1.
What are the key properties of 4-(4-bromophenyl)sulfonyl-1-[(2S)-2-methylpiperazin-1-yl]butan-1-one?
4-(4-bromophenyl)sulfonyl-1-[(2S)-2-methylpiperazin-1-yl]butan-1-one has a molecular weight of 389.32 g/mol, XLogP of 1.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)sulfonyl-1-[(2S)-2-methylpiperazin-1-yl]butan-1-one is sourced from PubChem (CID 124571632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).