4-[4-(2-phenylpropanoyl)piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide

C23H25N5O3S — CID 59465998

IUPAC4-[4-(2-phenylpropanoyl)piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide
SMILESCC(C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3ccncn3)cc2)CC1)c1ccccc1
InChIInChI=1S/C23H25N5O3S/c1-18(19-5-3-2-4-6-19)23(29)28-15-13-27(14-16-28)20-7-9-21(10-8-20)32(30,31)26-22-11-12-24-17-25-22/h2-12,17-18H,13-16H2,1H3,(H,24,25,26)
InChIKeyAPHOELHKFIZHCD-UHFFFAOYSA-N
MW451.55 g/mol
LogP2.73
Rot. Bonds6

About 4-[4-(2-phenylpropanoyl)piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide

4-[4-(2-phenylpropanoyl)piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide (PubChem CID 59465998) has the molecular formula C23H25N5O3S and a molecular weight of 451.55 g/mol. Its IUPAC name is 4-[4-(2-phenylpropanoyl)piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-[4-(2-phenylpropanoyl)piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide
PubChem CID59465998
Molecular FormulaC23H25N5O3S
Molecular Weight451.55 g/mol
Exact Mass451.17
IUPAC Name4-[4-(2-phenylpropanoyl)piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide
SMILESCC(C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3ccncn3)cc2)CC1)c1ccccc1
InChIInChI=1S/C23H25N5O3S/c1-18(19-5-3-2-4-6-19)23(29)28-15-13-27(14-16-28)20-7-9-21(10-8-20)32(30,31)26-22-11-12-24-17-25-22/h2-12,17-18H,13-16H2,1H3,(H,24,25,26)
InChIKeyAPHOELHKFIZHCD-UHFFFAOYSA-N
XLogP2.73
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.55
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-[(3R)-3-hydroxy-3-phenylpropanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide
CID 59465831
4-[4-[(2R)-2-hydroxy-4-phenylbutanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen
CID 161078777
4-[4-[2-(4-fluorophenyl)-2-hydroxyacetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide
CID 59466530
N-methylmethanamine;molecular hydrogen;4-[4-(3-phenylpropanoyl)piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide
CID 157180122
4-[4-[2-(4-chloro-2-methylanilino)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide
CID 71250719
4-[4-[2-(3-chlorophenoxy)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen
CID 162198531
4-[4-[2-(2,4-dichlorophenoxy)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide
CID 59465995
N-pyrimidin-4-yl-4-[4-[2-[4-(trifluoromethoxy)anilino]propanoyl]piperazin-1-yl]benzenesulfonamide
CID 24872485
4-[4-[2-(5-chloro-2-methylindol-1-yl)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen
CID 158050829
4-[4-[2-(3-methanimidoylphenoxy)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide
CID 89178476
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

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-phenylpropanoyl)piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide?
The IUPAC name of 4-[4-(2-phenylpropanoyl)piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide (CID 59465998) is 4-[4-(2-phenylpropanoyl)piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide.
What is the SMILES notation for 4-[4-(2-phenylpropanoyl)piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide?
The canonical SMILES for 4-[4-(2-phenylpropanoyl)piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide is CC(C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3ccncn3)cc2)CC1)c1ccccc1.
What is the InChIKey of 4-[4-(2-phenylpropanoyl)piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide?
The InChIKey is APHOELHKFIZHCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O3S/c1-18(19-5-3-2-4-6-19)23(29)28-15-13-27(14-16-28)20-7-9-21(10-8-20)32(30,31)26-22-11-12-24-17-25-22/h2-12,17-18H,13-16H2,1H3,(H,24,25,26).
What are the key properties of 4-[4-(2-phenylpropanoyl)piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide?
4-[4-(2-phenylpropanoyl)piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide has a molecular weight of 451.55 g/mol, XLogP of 2.73, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-phenylpropanoyl)piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide is sourced from PubChem (CID 59465998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).