2-amino-4-methylsulfonyl-1-(3,4,5-trimethylpiperazin-1-yl)butan-1-one

C12H25N3O3S — CID 114536852

IUPAC2-amino-4-methylsulfonyl-1-(3,4,5-trimethylpiperazin-1-yl)butan-1-one
SMILESCC1CN(C(=O)C(N)CCS(C)(=O)=O)CC(C)N1C
InChIInChI=1S/C12H25N3O3S/c1-9-7-15(8-10(2)14(9)3)12(16)11(13)5-6-19(4,17)18/h9-11H,5-8,13H2,1-4H3
InChIKeyVSYPBDUNXZSTMJ-UHFFFAOYSA-N
MW291.42 g/mol
LogP-0.70
Rot. Bonds4

About 2-amino-4-methylsulfonyl-1-(3,4,5-trimethylpiperazin-1-yl)butan-1-one

2-amino-4-methylsulfonyl-1-(3,4,5-trimethylpiperazin-1-yl)butan-1-one (PubChem CID 114536852) has the molecular formula C12H25N3O3S and a molecular weight of 291.42 g/mol. Its IUPAC name is 2-amino-4-methylsulfonyl-1-(3,4,5-trimethylpiperazin-1-yl)butan-1-one.

Molecular Properties

Compound Name2-amino-4-methylsulfonyl-1-(3,4,5-trimethylpiperazin-1-yl)butan-1-one
PubChem CID114536852
Molecular FormulaC12H25N3O3S
Molecular Weight291.42 g/mol
Exact Mass291.16
IUPAC Name2-amino-4-methylsulfonyl-1-(3,4,5-trimethylpiperazin-1-yl)butan-1-one
SMILESCC1CN(C(=O)C(N)CCS(C)(=O)=O)CC(C)N1C
InChIInChI=1S/C12H25N3O3S/c1-9-7-15(8-10(2)14(9)3)12(16)11(13)5-6-19(4,17)18/h9-11H,5-8,13H2,1-4H3
InChIKeyVSYPBDUNXZSTMJ-UHFFFAOYSA-N
XLogP-0.70
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 5-0.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-amino-1-(3,4,5-trimethylpiperazin-1-yl)butan-1-one
CID 104937377
2-amino-1-(4-methylpiperidin-1-yl)-4-methylsulfonylbutan-1-one
CID 24709913
2-amino-1-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-4-methylsulfonylbutan-1-one
CID 81464234
2-amino-1-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]-4-methylsulfonylbutan-1-one
CID 102932507
2-amino-1-(3,4,5-trimethylpiperazin-1-yl)pent-4-yn-1-one
CID 114536814
2-amino-4-methylsulfonyl-1-thiomorpholin-4-ylbutan-1-one
CID 43210676
2-amino-1-(4-cyclopentylpiperazin-1-yl)-4-methylsulfonylbutan-1-one
CID 62369792
2-amino-1-[(3R)-3-methylmorpholin-4-yl]-4-methylsulfonylbutan-1-one
CID 106774307
3-amino-2-methyl-1-(3,4,5-trimethylpiperazin-1-yl)butan-1-one
CID 114536652
2-amino-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-4-methylsulfonylbutan-1-one
CID 107218220
4-(2-amino-4-methylsulfonylbutanoyl)-1-methyl-1,4-diazepan-2-one
CID 102888795
2-amino-1-(4-butan-2-ylpiperazin-1-yl)-4-methylsulfonylbutan-1-one
CID 62777769

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-methylsulfonyl-1-(3,4,5-trimethylpiperazin-1-yl)butan-1-one?
The IUPAC name of 2-amino-4-methylsulfonyl-1-(3,4,5-trimethylpiperazin-1-yl)butan-1-one (CID 114536852) is 2-amino-4-methylsulfonyl-1-(3,4,5-trimethylpiperazin-1-yl)butan-1-one.
What is the SMILES notation for 2-amino-4-methylsulfonyl-1-(3,4,5-trimethylpiperazin-1-yl)butan-1-one?
The canonical SMILES for 2-amino-4-methylsulfonyl-1-(3,4,5-trimethylpiperazin-1-yl)butan-1-one is CC1CN(C(=O)C(N)CCS(C)(=O)=O)CC(C)N1C.
What is the InChIKey of 2-amino-4-methylsulfonyl-1-(3,4,5-trimethylpiperazin-1-yl)butan-1-one?
The InChIKey is VSYPBDUNXZSTMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3O3S/c1-9-7-15(8-10(2)14(9)3)12(16)11(13)5-6-19(4,17)18/h9-11H,5-8,13H2,1-4H3.
What are the key properties of 2-amino-4-methylsulfonyl-1-(3,4,5-trimethylpiperazin-1-yl)butan-1-one?
2-amino-4-methylsulfonyl-1-(3,4,5-trimethylpiperazin-1-yl)butan-1-one has a molecular weight of 291.42 g/mol, XLogP of -0.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-methylsulfonyl-1-(3,4,5-trimethylpiperazin-1-yl)butan-1-one is sourced from PubChem (CID 114536852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).