2-[4-[4-(2,4-difluorophenyl)phenyl]sulfonylpiperazin-1-yl]-N-hydroxypyrimidine-5-carboxamide

C21H19F2N5O4S — CID 58845083

IUPAC2-[4-[4-(2,4-difluorophenyl)phenyl]sulfonylpiperazin-1-yl]-N-hydroxypyrimidine-5-carboxamide
SMILESO=C(NO)c1cnc(N2CCN(S(=O)(=O)c3ccc(-c4ccc(F)cc4F)cc3)CC2)nc1
InChIInChI=1S/C21H19F2N5O4S/c22-16-3-6-18(19(23)11-16)14-1-4-17(5-2-14)33(31,32)28-9-7-27(8-10-28)21-24-12-15(13-25-21)20(29)26-30/h1-6,11-13,30H,7-10H2,(H,26,29)
InChIKeyDKAFINXDFCXMQL-UHFFFAOYSA-N
MW475.48 g/mol
LogP2.05
Rot. Bonds5

About 2-[4-[4-(2,4-difluorophenyl)phenyl]sulfonylpiperazin-1-yl]-N-hydroxypyrimidine-5-carboxamide

2-[4-[4-(2,4-difluorophenyl)phenyl]sulfonylpiperazin-1-yl]-N-hydroxypyrimidine-5-carboxamide (PubChem CID 58845083) has the molecular formula C21H19F2N5O4S and a molecular weight of 475.48 g/mol. Its IUPAC name is 2-[4-[4-(2,4-difluorophenyl)phenyl]sulfonylpiperazin-1-yl]-N-hydroxypyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[4-[4-(2,4-difluorophenyl)phenyl]sulfonylpiperazin-1-yl]-N-hydroxypyrimidine-5-carboxamide
PubChem CID58845083
Molecular FormulaC21H19F2N5O4S
Molecular Weight475.48 g/mol
Exact Mass475.11
IUPAC Name2-[4-[4-(2,4-difluorophenyl)phenyl]sulfonylpiperazin-1-yl]-N-hydroxypyrimidine-5-carboxamide
SMILESO=C(NO)c1cnc(N2CCN(S(=O)(=O)c3ccc(-c4ccc(F)cc4F)cc3)CC2)nc1
InChIInChI=1S/C21H19F2N5O4S/c22-16-3-6-18(19(23)11-16)14-1-4-17(5-2-14)33(31,32)28-9-7-27(8-10-28)21-24-12-15(13-25-21)20(29)26-30/h1-6,11-13,30H,7-10H2,(H,26,29)
InChIKeyDKAFINXDFCXMQL-UHFFFAOYSA-N
XLogP2.05
TPSA115.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.48
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(2,4-difluorophenyl)phenyl]sulfonylpiperazin-1-yl]-N-hydroxypyrimidine-5-carboxamide?
The IUPAC name of 2-[4-[4-(2,4-difluorophenyl)phenyl]sulfonylpiperazin-1-yl]-N-hydroxypyrimidine-5-carboxamide (CID 58845083) is 2-[4-[4-(2,4-difluorophenyl)phenyl]sulfonylpiperazin-1-yl]-N-hydroxypyrimidine-5-carboxamide.
What is the SMILES notation for 2-[4-[4-(2,4-difluorophenyl)phenyl]sulfonylpiperazin-1-yl]-N-hydroxypyrimidine-5-carboxamide?
The canonical SMILES for 2-[4-[4-(2,4-difluorophenyl)phenyl]sulfonylpiperazin-1-yl]-N-hydroxypyrimidine-5-carboxamide is O=C(NO)c1cnc(N2CCN(S(=O)(=O)c3ccc(-c4ccc(F)cc4F)cc3)CC2)nc1.
What is the InChIKey of 2-[4-[4-(2,4-difluorophenyl)phenyl]sulfonylpiperazin-1-yl]-N-hydroxypyrimidine-5-carboxamide?
The InChIKey is DKAFINXDFCXMQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2N5O4S/c22-16-3-6-18(19(23)11-16)14-1-4-17(5-2-14)33(31,32)28-9-7-27(8-10-28)21-24-12-15(13-25-21)20(29)26-30/h1-6,11-13,30H,7-10H2,(H,26,29).
What are the key properties of 2-[4-[4-(2,4-difluorophenyl)phenyl]sulfonylpiperazin-1-yl]-N-hydroxypyrimidine-5-carboxamide?
2-[4-[4-(2,4-difluorophenyl)phenyl]sulfonylpiperazin-1-yl]-N-hydroxypyrimidine-5-carboxamide has a molecular weight of 475.48 g/mol, XLogP of 2.05, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(2,4-difluorophenyl)phenyl]sulfonylpiperazin-1-yl]-N-hydroxypyrimidine-5-carboxamide is sourced from PubChem (CID 58845083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).