2-[(3-bromophenyl)methylsulfonyl]-1-[(3S,5S)-3,5-dimethylpiperazin-1-yl]ethanone

C15H21BrN2O3S — CID 124589919

IUPAC2-[(3-bromophenyl)methylsulfonyl]-1-[(3S,5S)-3,5-dimethylpiperazin-1-yl]ethanone
SMILESC[C@H]1CN(C(=O)CS(=O)(=O)Cc2cccc(Br)c2)C[C@H](C)N1
InChIInChI=1S/C15H21BrN2O3S/c1-11-7-18(8-12(2)17-11)15(19)10-22(20,21)9-13-4-3-5-14(16)6-13/h3-6,11-12,17H,7-10H2,1-2H3/t11-,12-/m0/s1
InChIKeyOKDYVVPODXGSRH-RYUDHWBXSA-N
MW389.32 g/mol
LogP1.57
Rot. Bonds4

About 2-[(3-bromophenyl)methylsulfonyl]-1-[(3S,5S)-3,5-dimethylpiperazin-1-yl]ethanone

2-[(3-bromophenyl)methylsulfonyl]-1-[(3S,5S)-3,5-dimethylpiperazin-1-yl]ethanone (PubChem CID 124589919) has the molecular formula C15H21BrN2O3S and a molecular weight of 389.32 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methylsulfonyl]-1-[(3S,5S)-3,5-dimethylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(3-bromophenyl)methylsulfonyl]-1-[(3S,5S)-3,5-dimethylpiperazin-1-yl]ethanone
PubChem CID124589919
Molecular FormulaC15H21BrN2O3S
Molecular Weight389.32 g/mol
Exact Mass388.05
IUPAC Name2-[(3-bromophenyl)methylsulfonyl]-1-[(3S,5S)-3,5-dimethylpiperazin-1-yl]ethanone
SMILESC[C@H]1CN(C(=O)CS(=O)(=O)Cc2cccc(Br)c2)C[C@H](C)N1
InChIInChI=1S/C15H21BrN2O3S/c1-11-7-18(8-12(2)17-11)15(19)10-22(20,21)9-13-4-3-5-14(16)6-13/h3-6,11-12,17H,7-10H2,1-2H3/t11-,12-/m0/s1
InChIKeyOKDYVVPODXGSRH-RYUDHWBXSA-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

1-[(3R)-3-aminopyrrolidin-1-yl]-2-[(3-bromophenyl)methylsulfonyl]ethanone
CID 119411771
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-[(3-bromophenyl)methylsulfonyl]ethanone;hydrochloride
CID 119485646
2-[(3-bromophenyl)methylsulfonyl]-1-(2,3-dimethylpiperazin-1-yl)ethanone
CID 120572042
2-[(4-bromophenyl)methylsulfonyl]-1-(3-methylpiperazin-1-yl)ethanone
CID 119580006
2-[(3-bromophenyl)methylsulfonyl]acetic acid
CID 24709843
2-benzylsulfonyl-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]ethanone
CID 1094085
1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-[(3-bromophenyl)methylsulfonyl]ethanone
CID 60573410
1-(2,6-dimethylmorpholin-4-yl)-2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]ethanone
CID 86989411
1-(3,5-dimethylpiperazin-1-yl)-2-(3-hydroxyphenyl)ethanone
CID 63861899
3-(3-bromophenyl)-1-[(3S)-3-methylpiperazin-1-yl]propan-1-one
CID 124670153
2-[(3-bromophenyl)methylsulfonyl]-N-(1,4-dimethylcyclohexyl)acetamide
CID 52834535
N-(2-aminoethyl)-2-[(3-bromophenyl)methylsulfonyl]acetamide
CID 119384113

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methylsulfonyl]-1-[(3S,5S)-3,5-dimethylpiperazin-1-yl]ethanone?
The IUPAC name of 2-[(3-bromophenyl)methylsulfonyl]-1-[(3S,5S)-3,5-dimethylpiperazin-1-yl]ethanone (CID 124589919) is 2-[(3-bromophenyl)methylsulfonyl]-1-[(3S,5S)-3,5-dimethylpiperazin-1-yl]ethanone.
What is the SMILES notation for 2-[(3-bromophenyl)methylsulfonyl]-1-[(3S,5S)-3,5-dimethylpiperazin-1-yl]ethanone?
The canonical SMILES for 2-[(3-bromophenyl)methylsulfonyl]-1-[(3S,5S)-3,5-dimethylpiperazin-1-yl]ethanone is C[C@H]1CN(C(=O)CS(=O)(=O)Cc2cccc(Br)c2)C[C@H](C)N1.
What is the InChIKey of 2-[(3-bromophenyl)methylsulfonyl]-1-[(3S,5S)-3,5-dimethylpiperazin-1-yl]ethanone?
The InChIKey is OKDYVVPODXGSRH-RYUDHWBXSA-N. The full InChI is InChI=1S/C15H21BrN2O3S/c1-11-7-18(8-12(2)17-11)15(19)10-22(20,21)9-13-4-3-5-14(16)6-13/h3-6,11-12,17H,7-10H2,1-2H3/t11-,12-/m0/s1.
What are the key properties of 2-[(3-bromophenyl)methylsulfonyl]-1-[(3S,5S)-3,5-dimethylpiperazin-1-yl]ethanone?
2-[(3-bromophenyl)methylsulfonyl]-1-[(3S,5S)-3,5-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-[(3S,5S)-3,5-dimethylpiperazin-1-yl]ethanone is sourced from PubChem (CID 124589919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).