4-[2-oxo-4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfinamide

C16H14F3N5O3S — CID 143497401

IUPAC4-[2-oxo-4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfinamide
SMILESO=C1CN(C(=O)C(F)(F)F)CCN1c1ccc(S(=O)Nc2ccncn2)cc1
InChIInChI=1S/C16H14F3N5O3S/c17-16(18,19)15(26)23-7-8-24(14(25)9-23)11-1-3-12(4-2-11)28(27)22-13-5-6-20-10-21-13/h1-6,10H,7-9H2,(H,20,21,22)
InChIKeyBMJLKXOXMMYUTD-UHFFFAOYSA-N
MW413.38 g/mol
LogP1.35
Rot. Bonds4

About 4-[2-oxo-4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfinamide

4-[2-oxo-4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfinamide (PubChem CID 143497401) has the molecular formula C16H14F3N5O3S and a molecular weight of 413.38 g/mol. Its IUPAC name is 4-[2-oxo-4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfinamide.

Molecular Properties

Compound Name4-[2-oxo-4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfinamide
PubChem CID143497401
Molecular FormulaC16H14F3N5O3S
Molecular Weight413.38 g/mol
Exact Mass413.08
IUPAC Name4-[2-oxo-4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfinamide
SMILESO=C1CN(C(=O)C(F)(F)F)CCN1c1ccc(S(=O)Nc2ccncn2)cc1
InChIInChI=1S/C16H14F3N5O3S/c17-16(18,19)15(26)23-7-8-24(14(25)9-23)11-1-3-12(4-2-11)28(27)22-13-5-6-20-10-21-13/h1-6,10H,7-9H2,(H,20,21,22)
InChIKeyBMJLKXOXMMYUTD-UHFFFAOYSA-N
XLogP1.35
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.38
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-oxo-4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfinamide?
The IUPAC name of 4-[2-oxo-4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfinamide (CID 143497401) is 4-[2-oxo-4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfinamide.
What is the SMILES notation for 4-[2-oxo-4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfinamide?
The canonical SMILES for 4-[2-oxo-4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfinamide is O=C1CN(C(=O)C(F)(F)F)CCN1c1ccc(S(=O)Nc2ccncn2)cc1.
What is the InChIKey of 4-[2-oxo-4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfinamide?
The InChIKey is BMJLKXOXMMYUTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3N5O3S/c17-16(18,19)15(26)23-7-8-24(14(25)9-23)11-1-3-12(4-2-11)28(27)22-13-5-6-20-10-21-13/h1-6,10H,7-9H2,(H,20,21,22).
What are the key properties of 4-[2-oxo-4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfinamide?
4-[2-oxo-4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfinamide has a molecular weight of 413.38 g/mol, XLogP of 1.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-oxo-4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfinamide is sourced from PubChem (CID 143497401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).