4-[4-[2-(2,4-difluorophenyl)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide

C22H21F2N5O3S — CID 59465978

IUPAC4-[4-[2-(2,4-difluorophenyl)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide
SMILESO=C(Cc1ccc(F)cc1F)N1CCN(c2ccc(S(=O)(=O)Nc3ccncn3)cc2)CC1
InChIInChI=1S/C22H21F2N5O3S/c23-17-2-1-16(20(24)14-17)13-22(30)29-11-9-28(10-12-29)18-3-5-19(6-4-18)33(31,32)27-21-7-8-25-15-26-21/h1-8,14-15H,9-13H2,(H,25,26,27)
InChIKeyGOBSYTIICRIPRE-UHFFFAOYSA-N
MW473.51 g/mol
LogP2.45
Rot. Bonds6

About 4-[4-[2-(2,4-difluorophenyl)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide

4-[4-[2-(2,4-difluorophenyl)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide (PubChem CID 59465978) has the molecular formula C22H21F2N5O3S and a molecular weight of 473.51 g/mol. Its IUPAC name is 4-[4-[2-(2,4-difluorophenyl)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-[4-[2-(2,4-difluorophenyl)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide
PubChem CID59465978
Molecular FormulaC22H21F2N5O3S
Molecular Weight473.51 g/mol
Exact Mass473.13
IUPAC Name4-[4-[2-(2,4-difluorophenyl)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide
SMILESO=C(Cc1ccc(F)cc1F)N1CCN(c2ccc(S(=O)(=O)Nc3ccncn3)cc2)CC1
InChIInChI=1S/C22H21F2N5O3S/c23-17-2-1-16(20(24)14-17)13-22(30)29-11-9-28(10-12-29)18-3-5-19(6-4-18)33(31,32)27-21-7-8-25-15-26-21/h1-8,14-15H,9-13H2,(H,25,26,27)
InChIKeyGOBSYTIICRIPRE-UHFFFAOYSA-N
XLogP2.45
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.51
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-[2-(3-fluoroanilino)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide
CID 59466309
4-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen
CID 159253638
4-[4-[2-(4-fluorophenyl)-2-hydroxyacetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide
CID 59466530
4-[4-[2-(3-chloro-4-hydroxyphenyl)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide
CID 59465968
4-[4-[(3R)-3-hydroxy-3-phenylpropanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide
CID 59465831
4-[4-[2-(5-methoxy-1H-indol-3-yl)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide
CID 59466008
N-methylmethanamine;molecular hydrogen;4-[4-(3-phenylpropanoyl)piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide
CID 157180122
4-[4-[2-(6-chloroindol-1-yl)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen
CID 159158457
4-[4-(4-fluoroindole-1-carbonyl)piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide
CID 59465878
4-[4-[2-(4-chloro-2-methylphenoxy)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-piperazin-1-yl-N-pyrimidin-4-ylbenzenesulfonamide
CID 159961847
4-[4-(2-phenylpropanoyl)piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide
CID 59465998
4-[4-[2-(5-fluoro-2-methylphenyl)acetyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 58215380

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(2,4-difluorophenyl)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide?
The IUPAC name of 4-[4-[2-(2,4-difluorophenyl)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide (CID 59465978) is 4-[4-[2-(2,4-difluorophenyl)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide.
What is the SMILES notation for 4-[4-[2-(2,4-difluorophenyl)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide?
The canonical SMILES for 4-[4-[2-(2,4-difluorophenyl)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide is O=C(Cc1ccc(F)cc1F)N1CCN(c2ccc(S(=O)(=O)Nc3ccncn3)cc2)CC1.
What is the InChIKey of 4-[4-[2-(2,4-difluorophenyl)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide?
The InChIKey is GOBSYTIICRIPRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N5O3S/c23-17-2-1-16(20(24)14-17)13-22(30)29-11-9-28(10-12-29)18-3-5-19(6-4-18)33(31,32)27-21-7-8-25-15-26-21/h1-8,14-15H,9-13H2,(H,25,26,27).
What are the key properties of 4-[4-[2-(2,4-difluorophenyl)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide?
4-[4-[2-(2,4-difluorophenyl)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide has a molecular weight of 473.51 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(2,4-difluorophenyl)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide is sourced from PubChem (CID 59465978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).