2-amino-1-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methylsulfonylbutan-1-one

C11H23N3O4S — CID 43501366

IUPAC2-amino-1-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methylsulfonylbutan-1-one
SMILESCS(=O)(=O)CCC(N)C(=O)N1CCN(CCO)CC1
InChIInChI=1S/C11H23N3O4S/c1-19(17,18)9-2-10(12)11(16)14-5-3-13(4-6-14)7-8-15/h10,15H,2-9,12H2,1H3
InChIKeyJISHFNGCRJLFRY-UHFFFAOYSA-N
MW293.39 g/mol
LogP-2.12
Rot. Bonds6

About 2-amino-1-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methylsulfonylbutan-1-one

2-amino-1-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methylsulfonylbutan-1-one (PubChem CID 43501366) has the molecular formula C11H23N3O4S and a molecular weight of 293.39 g/mol. Its IUPAC name is 2-amino-1-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methylsulfonylbutan-1-one.

Molecular Properties

Compound Name2-amino-1-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methylsulfonylbutan-1-one
PubChem CID43501366
Molecular FormulaC11H23N3O4S
Molecular Weight293.39 g/mol
Exact Mass293.14
IUPAC Name2-amino-1-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methylsulfonylbutan-1-one
SMILESCS(=O)(=O)CCC(N)C(=O)N1CCN(CCO)CC1
InChIInChI=1S/C11H23N3O4S/c1-19(17,18)9-2-10(12)11(16)14-5-3-13(4-6-14)7-8-15/h10,15H,2-9,12H2,1H3
InChIKeyJISHFNGCRJLFRY-UHFFFAOYSA-N
XLogP-2.12
TPSA103.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 5-2.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methylsulfonylbutan-1-one?
The IUPAC name of 2-amino-1-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methylsulfonylbutan-1-one (CID 43501366) is 2-amino-1-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methylsulfonylbutan-1-one.
What is the SMILES notation for 2-amino-1-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methylsulfonylbutan-1-one?
The canonical SMILES for 2-amino-1-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methylsulfonylbutan-1-one is CS(=O)(=O)CCC(N)C(=O)N1CCN(CCO)CC1.
What is the InChIKey of 2-amino-1-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methylsulfonylbutan-1-one?
The InChIKey is JISHFNGCRJLFRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23N3O4S/c1-19(17,18)9-2-10(12)11(16)14-5-3-13(4-6-14)7-8-15/h10,15H,2-9,12H2,1H3.
What are the key properties of 2-amino-1-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methylsulfonylbutan-1-one?
2-amino-1-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methylsulfonylbutan-1-one has a molecular weight of 293.39 g/mol, XLogP of -2.12, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methylsulfonylbutan-1-one is sourced from PubChem (CID 43501366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).