2-amino-4-methylsulfonyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-one

C11H20F3N3O3S — CID 61260888

IUPAC2-amino-4-methylsulfonyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-one
SMILESCS(=O)(=O)CCC(N)C(=O)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C11H20F3N3O3S/c1-21(19,20)7-2-9(15)10(18)17-5-3-16(4-6-17)8-11(12,13)14/h9H,2-8,15H2,1H3
InChIKeyRYMJFQITNXISIG-UHFFFAOYSA-N
MW331.36 g/mol
LogP-0.55
Rot. Bonds5

About 2-amino-4-methylsulfonyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-one

2-amino-4-methylsulfonyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-one (PubChem CID 61260888) has the molecular formula C11H20F3N3O3S and a molecular weight of 331.36 g/mol. Its IUPAC name is 2-amino-4-methylsulfonyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name2-amino-4-methylsulfonyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-one
PubChem CID61260888
Molecular FormulaC11H20F3N3O3S
Molecular Weight331.36 g/mol
Exact Mass331.12
IUPAC Name2-amino-4-methylsulfonyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-one
SMILESCS(=O)(=O)CCC(N)C(=O)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C11H20F3N3O3S/c1-21(19,20)7-2-9(15)10(18)17-5-3-16(4-6-17)8-11(12,13)14/h9H,2-8,15H2,1H3
InChIKeyRYMJFQITNXISIG-UHFFFAOYSA-N
XLogP-0.55
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.36
LogP ≤ 5-0.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-methylsulfonyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-one?
The IUPAC name of 2-amino-4-methylsulfonyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-one (CID 61260888) is 2-amino-4-methylsulfonyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-one.
What is the SMILES notation for 2-amino-4-methylsulfonyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-one?
The canonical SMILES for 2-amino-4-methylsulfonyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-one is CS(=O)(=O)CCC(N)C(=O)N1CCN(CC(F)(F)F)CC1.
What is the InChIKey of 2-amino-4-methylsulfonyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-one?
The InChIKey is RYMJFQITNXISIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20F3N3O3S/c1-21(19,20)7-2-9(15)10(18)17-5-3-16(4-6-17)8-11(12,13)14/h9H,2-8,15H2,1H3.
What are the key properties of 2-amino-4-methylsulfonyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-one?
2-amino-4-methylsulfonyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-one has a molecular weight of 331.36 g/mol, XLogP of -0.55, 5 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-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-one is sourced from PubChem (CID 61260888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).