2-[(4-bromophenyl)methylsulfonyl]-1-(3-methylpiperazin-1-yl)ethanone

C14H19BrN2O3S — CID 119580006

IUPAC2-[(4-bromophenyl)methylsulfonyl]-1-(3-methylpiperazin-1-yl)ethanone
SMILESCC1CN(C(=O)CS(=O)(=O)Cc2ccc(Br)cc2)CCN1
InChIInChI=1S/C14H19BrN2O3S/c1-11-8-17(7-6-16-11)14(18)10-21(19,20)9-12-2-4-13(15)5-3-12/h2-5,11,16H,6-10H2,1H3
InChIKeyQAFHSDJKBQEWGP-UHFFFAOYSA-N
MW375.29 g/mol
LogP1.18
Rot. Bonds4

About 2-[(4-bromophenyl)methylsulfonyl]-1-(3-methylpiperazin-1-yl)ethanone

2-[(4-bromophenyl)methylsulfonyl]-1-(3-methylpiperazin-1-yl)ethanone (PubChem CID 119580006) has the molecular formula C14H19BrN2O3S and a molecular weight of 375.29 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methylsulfonyl]-1-(3-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[(4-bromophenyl)methylsulfonyl]-1-(3-methylpiperazin-1-yl)ethanone
PubChem CID119580006
Molecular FormulaC14H19BrN2O3S
Molecular Weight375.29 g/mol
Exact Mass374.03
IUPAC Name2-[(4-bromophenyl)methylsulfonyl]-1-(3-methylpiperazin-1-yl)ethanone
SMILESCC1CN(C(=O)CS(=O)(=O)Cc2ccc(Br)cc2)CCN1
InChIInChI=1S/C14H19BrN2O3S/c1-11-8-17(7-6-16-11)14(18)10-21(19,20)9-12-2-4-13(15)5-3-12/h2-5,11,16H,6-10H2,1H3
InChIKeyQAFHSDJKBQEWGP-UHFFFAOYSA-N
XLogP1.18
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.29
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-bromophenyl)methylsulfonyl]-1-[3-(methylamino)piperidin-1-yl]ethanone
CID 119492699
1-(3-aminopiperidin-1-yl)-2-[(4-bromophenyl)methylsulfonyl]ethanone
CID 119380958
2-[(3-bromophenyl)methylsulfonyl]-1-[(3S,5S)-3,5-dimethylpiperazin-1-yl]ethanone
CID 124589919
4-bromo-N-[3-(3-methylpiperazin-1-yl)-3-oxopropyl]benzamide
CID 119579891
(2S)-3-(4-bromophenyl)sulfonyl-2-methyl-1-[(3S)-3-methylpiperazin-1-yl]propan-1-one
CID 124694597
4-bromo-N-[3-(3-methylpiperazin-1-yl)-3-oxopropyl]benzamide;hydrochloride
CID 119579890
2-(4-aminophenyl)-1-(3-methylpiperazin-1-yl)ethanone
CID 122080587
2-(4-chlorophenyl)-1-[(3R)-3-methylpiperazin-1-yl]ethanone
CID 81428539
3-(3-bromophenyl)-1-[(3S)-3-methylpiperazin-1-yl]propan-1-one
CID 124670153
N-[1-(4-bromophenyl)-3-(3-methylpiperazin-1-yl)-3-oxopropyl]acetamide
CID 119580068
3-(4-methylphenyl)-1-[(3S)-3-methylpiperazin-1-yl]propan-1-one
CID 81426214
2-(4-bromo-2-methoxyphenyl)-1-(3-methylpiperazin-1-yl)ethanone
CID 176516337

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methylsulfonyl]-1-(3-methylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[(4-bromophenyl)methylsulfonyl]-1-(3-methylpiperazin-1-yl)ethanone (CID 119580006) is 2-[(4-bromophenyl)methylsulfonyl]-1-(3-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[(4-bromophenyl)methylsulfonyl]-1-(3-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[(4-bromophenyl)methylsulfonyl]-1-(3-methylpiperazin-1-yl)ethanone is CC1CN(C(=O)CS(=O)(=O)Cc2ccc(Br)cc2)CCN1.
What is the InChIKey of 2-[(4-bromophenyl)methylsulfonyl]-1-(3-methylpiperazin-1-yl)ethanone?
The InChIKey is QAFHSDJKBQEWGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O3S/c1-11-8-17(7-6-16-11)14(18)10-21(19,20)9-12-2-4-13(15)5-3-12/h2-5,11,16H,6-10H2,1H3.
What are the key properties of 2-[(4-bromophenyl)methylsulfonyl]-1-(3-methylpiperazin-1-yl)ethanone?
2-[(4-bromophenyl)methylsulfonyl]-1-(3-methylpiperazin-1-yl)ethanone has a molecular weight of 375.29 g/mol, XLogP of 1.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methylsulfonyl]-1-(3-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 119580006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).