2-propan-2-ylsulfonyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride

C12H23ClF3N3O3S — CID 120812438

IUPAC2-propan-2-ylsulfonyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride
SMILESCC(C)S(=O)(=O)CC(=O)NCC(N1CCNCC1)C(F)(F)F.Cl
InChIInChI=1S/C12H22F3N3O3S.ClH/c1-9(2)22(20,21)8-11(19)17-7-10(12(13,14)15)18-5-3-16-4-6-18;/h9-10,16H,3-8H2,1-2H3,(H,17,19);1H
InChIKeyJNLZUYQQIMNGHF-UHFFFAOYSA-N
MW381.85 g/mol
LogP0.18
Rot. Bonds6

About 2-propan-2-ylsulfonyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride

2-propan-2-ylsulfonyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride (PubChem CID 120812438) has the molecular formula C12H23ClF3N3O3S and a molecular weight of 381.85 g/mol. Its IUPAC name is 2-propan-2-ylsulfonyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride.

Molecular Properties

Compound Name2-propan-2-ylsulfonyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride
PubChem CID120812438
Molecular FormulaC12H23ClF3N3O3S
Molecular Weight381.85 g/mol
Exact Mass381.11
IUPAC Name2-propan-2-ylsulfonyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride
SMILESCC(C)S(=O)(=O)CC(=O)NCC(N1CCNCC1)C(F)(F)F.Cl
InChIInChI=1S/C12H22F3N3O3S.ClH/c1-9(2)22(20,21)8-11(19)17-7-10(12(13,14)15)18-5-3-16-4-6-18;/h9-10,16H,3-8H2,1-2H3,(H,17,19);1H
InChIKeyJNLZUYQQIMNGHF-UHFFFAOYSA-N
XLogP0.18
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.85
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-propan-2-ylsulfonyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride?
The IUPAC name of 2-propan-2-ylsulfonyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride (CID 120812438) is 2-propan-2-ylsulfonyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride.
What is the SMILES notation for 2-propan-2-ylsulfonyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride?
The canonical SMILES for 2-propan-2-ylsulfonyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride is CC(C)S(=O)(=O)CC(=O)NCC(N1CCNCC1)C(F)(F)F.Cl.
What is the InChIKey of 2-propan-2-ylsulfonyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride?
The InChIKey is JNLZUYQQIMNGHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F3N3O3S.ClH/c1-9(2)22(20,21)8-11(19)17-7-10(12(13,14)15)18-5-3-16-4-6-18;/h9-10,16H,3-8H2,1-2H3,(H,17,19);1H.
What are the key properties of 2-propan-2-ylsulfonyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride?
2-propan-2-ylsulfonyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride has a molecular weight of 381.85 g/mol, XLogP of 0.18, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-ylsulfonyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride is sourced from PubChem (CID 120812438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).