4-[4-[2-(2,4-dichlorophenoxy)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide

C23H23Cl2N5O4S — CID 59465995

IUPAC4-[4-[2-(2,4-dichlorophenoxy)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide
SMILESCC(Oc1ccc(Cl)cc1Cl)C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3ccncn3)cc2)CC1
InChIInChI=1S/C23H23Cl2N5O4S/c1-16(34-21-7-2-17(24)14-20(21)25)23(31)30-12-10-29(11-13-30)18-3-5-19(6-4-18)35(32,33)28-22-8-9-26-15-27-22/h2-9,14-16H,10-13H2,1H3,(H,26,27,28)
InChIKeyCKFQWJIBTYNBJP-UHFFFAOYSA-N
MW536.44 g/mol
LogP3.70
Rot. Bonds7

About 4-[4-[2-(2,4-dichlorophenoxy)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide

4-[4-[2-(2,4-dichlorophenoxy)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide (PubChem CID 59465995) has the molecular formula C23H23Cl2N5O4S and a molecular weight of 536.44 g/mol. Its IUPAC name is 4-[4-[2-(2,4-dichlorophenoxy)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-[4-[2-(2,4-dichlorophenoxy)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide
PubChem CID59465995
Molecular FormulaC23H23Cl2N5O4S
Molecular Weight536.44 g/mol
Exact Mass535.08
IUPAC Name4-[4-[2-(2,4-dichlorophenoxy)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide
SMILESCC(Oc1ccc(Cl)cc1Cl)C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3ccncn3)cc2)CC1
InChIInChI=1S/C23H23Cl2N5O4S/c1-16(34-21-7-2-17(24)14-20(21)25)23(31)30-12-10-29(11-13-30)18-3-5-19(6-4-18)35(32,33)28-22-8-9-26-15-27-22/h2-9,14-16H,10-13H2,1H3,(H,26,27,28)
InChIKeyCKFQWJIBTYNBJP-UHFFFAOYSA-N
XLogP3.70
TPSA104.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.44
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[4-[2-(3-chlorophenoxy)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen
CID 162198531
4-[4-[2-(4-chloro-2-methylanilino)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide
CID 71250719
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-phenylpropanoyl)piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide
CID 59465998
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-(4-chlorophenyl)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen
CID 159253638
(2S)-2-(2,4-dichlorophenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 40599258
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
N-pyrimidin-4-yl-4-[4-[2-[4-(trifluoromethoxy)anilino]propanoyl]piperazin-1-yl]benzenesulfonamide
CID 24872485
4-[4-(4-bromo-2-chlorobenzoyl)piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen
CID 161333638

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(2,4-dichlorophenoxy)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide?
The IUPAC name of 4-[4-[2-(2,4-dichlorophenoxy)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide (CID 59465995) is 4-[4-[2-(2,4-dichlorophenoxy)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide.
What is the SMILES notation for 4-[4-[2-(2,4-dichlorophenoxy)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide?
The canonical SMILES for 4-[4-[2-(2,4-dichlorophenoxy)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide is CC(Oc1ccc(Cl)cc1Cl)C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3ccncn3)cc2)CC1.
What is the InChIKey of 4-[4-[2-(2,4-dichlorophenoxy)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide?
The InChIKey is CKFQWJIBTYNBJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Cl2N5O4S/c1-16(34-21-7-2-17(24)14-20(21)25)23(31)30-12-10-29(11-13-30)18-3-5-19(6-4-18)35(32,33)28-22-8-9-26-15-27-22/h2-9,14-16H,10-13H2,1H3,(H,26,27,28).
What are the key properties of 4-[4-[2-(2,4-dichlorophenoxy)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide?
4-[4-[2-(2,4-dichlorophenoxy)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide has a molecular weight of 536.44 g/mol, XLogP of 3.70, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(2,4-dichlorophenoxy)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide is sourced from PubChem (CID 59465995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).