2-[(3-bromophenyl)methylsulfonyl]-1-(2,3-dimethylpiperazin-1-yl)ethanone

C15H21BrN2O3S — CID 120572042

IUPAC2-[(3-bromophenyl)methylsulfonyl]-1-(2,3-dimethylpiperazin-1-yl)ethanone
SMILESCC1NCCN(C(=O)CS(=O)(=O)Cc2cccc(Br)c2)C1C
InChIInChI=1S/C15H21BrN2O3S/c1-11-12(2)18(7-6-17-11)15(19)10-22(20,21)9-13-4-3-5-14(16)8-13/h3-5,8,11-12,17H,6-7,9-10H2,1-2H3
InChIKeyYNAPMRDBQMPGTE-UHFFFAOYSA-N
MW389.32 g/mol
LogP1.57
Rot. Bonds4

About 2-[(3-bromophenyl)methylsulfonyl]-1-(2,3-dimethylpiperazin-1-yl)ethanone

2-[(3-bromophenyl)methylsulfonyl]-1-(2,3-dimethylpiperazin-1-yl)ethanone (PubChem CID 120572042) has the molecular formula C15H21BrN2O3S and a molecular weight of 389.32 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methylsulfonyl]-1-(2,3-dimethylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[(3-bromophenyl)methylsulfonyl]-1-(2,3-dimethylpiperazin-1-yl)ethanone
PubChem CID120572042
Molecular FormulaC15H21BrN2O3S
Molecular Weight389.32 g/mol
Exact Mass388.05
IUPAC Name2-[(3-bromophenyl)methylsulfonyl]-1-(2,3-dimethylpiperazin-1-yl)ethanone
SMILESCC1NCCN(C(=O)CS(=O)(=O)Cc2cccc(Br)c2)C1C
InChIInChI=1S/C15H21BrN2O3S/c1-11-12(2)18(7-6-17-11)15(19)10-22(20,21)9-13-4-3-5-14(16)8-13/h3-5,8,11-12,17H,6-7,9-10H2,1-2H3
InChIKeyYNAPMRDBQMPGTE-UHFFFAOYSA-N
XLogP1.57
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.32
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-bromophenyl)methylsulfonyl]-1-[(3S,5S)-3,5-dimethylpiperazin-1-yl]ethanone
CID 124589919
2-(3-bromophenoxy)-1-(2,3-dimethylpiperazin-1-yl)ethanone
CID 120569813
3-bromo-N-[2-(2,3-dimethylpiperazin-1-yl)-2-oxoethyl]benzamide;hydrochloride
CID 120572721
1-(2,3-dimethylpiperazin-1-yl)-2-propylsulfonylethanone
CID 120572516
1-[(3R)-3-aminopyrrolidin-1-yl]-2-[(3-bromophenyl)methylsulfonyl]ethanone
CID 119411771
2-[(3-bromophenyl)methylsulfonyl]acetic acid
CID 24709843
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-[(3-bromophenyl)methylsulfonyl]ethanone;hydrochloride
CID 119485646
2-[(4-bromophenyl)methylsulfonyl]-1-(3-methylpiperazin-1-yl)ethanone
CID 119580006
2-[(3-chlorophenyl)methylsulfanyl]-1-(2,3-dimethylpiperazin-1-yl)ethanone;hydrochloride
CID 120570751
3-(4-bromo-3-methylphenyl)-1-(2,3-dimethylpiperazin-1-yl)propan-1-one
CID 120571442
1-(2,3-dimethylpiperazin-1-yl)-3-(3-nitrophenyl)propan-1-one;hydrochloride
CID 120572423
3-(3-bromophenyl)-1-[(3S)-3-methylpiperazin-1-yl]propan-1-one
CID 124670153

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methylsulfonyl]-1-(2,3-dimethylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[(3-bromophenyl)methylsulfonyl]-1-(2,3-dimethylpiperazin-1-yl)ethanone (CID 120572042) is 2-[(3-bromophenyl)methylsulfonyl]-1-(2,3-dimethylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[(3-bromophenyl)methylsulfonyl]-1-(2,3-dimethylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[(3-bromophenyl)methylsulfonyl]-1-(2,3-dimethylpiperazin-1-yl)ethanone is CC1NCCN(C(=O)CS(=O)(=O)Cc2cccc(Br)c2)C1C.
What is the InChIKey of 2-[(3-bromophenyl)methylsulfonyl]-1-(2,3-dimethylpiperazin-1-yl)ethanone?
The InChIKey is YNAPMRDBQMPGTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O3S/c1-11-12(2)18(7-6-17-11)15(19)10-22(20,21)9-13-4-3-5-14(16)8-13/h3-5,8,11-12,17H,6-7,9-10H2,1-2H3.
What are the key properties of 2-[(3-bromophenyl)methylsulfonyl]-1-(2,3-dimethylpiperazin-1-yl)ethanone?
2-[(3-bromophenyl)methylsulfonyl]-1-(2,3-dimethylpiperazin-1-yl)ethanone has a molecular weight of 389.32 g/mol, XLogP of 1.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)methylsulfonyl]-1-(2,3-dimethylpiperazin-1-yl)ethanone is sourced from PubChem (CID 120572042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).