4-[4-[2-(3-chloro-4-hydroxyphenyl)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide

C22H22ClN5O4S — CID 59465968

IUPAC4-[4-[2-(3-chloro-4-hydroxyphenyl)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide
SMILESO=C(Cc1ccc(O)c(Cl)c1)N1CCN(c2ccc(S(=O)(=O)Nc3ccncn3)cc2)CC1
InChIInChI=1S/C22H22ClN5O4S/c23-19-13-16(1-6-20(19)29)14-22(30)28-11-9-27(10-12-28)17-2-4-18(5-3-17)33(31,32)26-21-7-8-24-15-25-21/h1-8,13,15,29H,9-12,14H2,(H,24,25,26)
InChIKeyCGXRTVIRRMTIQF-UHFFFAOYSA-N
MW487.97 g/mol
LogP2.53
Rot. Bonds6

About 4-[4-[2-(3-chloro-4-hydroxyphenyl)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide

4-[4-[2-(3-chloro-4-hydroxyphenyl)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide (PubChem CID 59465968) has the molecular formula C22H22ClN5O4S and a molecular weight of 487.97 g/mol. Its IUPAC name is 4-[4-[2-(3-chloro-4-hydroxyphenyl)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-[4-[2-(3-chloro-4-hydroxyphenyl)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide
PubChem CID59465968
Molecular FormulaC22H22ClN5O4S
Molecular Weight487.97 g/mol
Exact Mass487.11
IUPAC Name4-[4-[2-(3-chloro-4-hydroxyphenyl)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide
SMILESO=C(Cc1ccc(O)c(Cl)c1)N1CCN(c2ccc(S(=O)(=O)Nc3ccncn3)cc2)CC1
InChIInChI=1S/C22H22ClN5O4S/c23-19-13-16(1-6-20(19)29)14-22(30)28-11-9-27(10-12-28)17-2-4-18(5-3-17)33(31,32)26-21-7-8-24-15-25-21/h1-8,13,15,29H,9-12,14H2,(H,24,25,26)
InChIKeyCGXRTVIRRMTIQF-UHFFFAOYSA-N
XLogP2.53
TPSA115.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.97
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(3-chloro-4-hydroxyphenyl)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide?
The IUPAC name of 4-[4-[2-(3-chloro-4-hydroxyphenyl)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide (CID 59465968) is 4-[4-[2-(3-chloro-4-hydroxyphenyl)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide.
What is the SMILES notation for 4-[4-[2-(3-chloro-4-hydroxyphenyl)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide?
The canonical SMILES for 4-[4-[2-(3-chloro-4-hydroxyphenyl)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide is O=C(Cc1ccc(O)c(Cl)c1)N1CCN(c2ccc(S(=O)(=O)Nc3ccncn3)cc2)CC1.
What is the InChIKey of 4-[4-[2-(3-chloro-4-hydroxyphenyl)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide?
The InChIKey is CGXRTVIRRMTIQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5O4S/c23-19-13-16(1-6-20(19)29)14-22(30)28-11-9-27(10-12-28)17-2-4-18(5-3-17)33(31,32)26-21-7-8-24-15-25-21/h1-8,13,15,29H,9-12,14H2,(H,24,25,26).
What are the key properties of 4-[4-[2-(3-chloro-4-hydroxyphenyl)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide?
4-[4-[2-(3-chloro-4-hydroxyphenyl)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide has a molecular weight of 487.97 g/mol, XLogP of 2.53, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(3-chloro-4-hydroxyphenyl)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide is sourced from PubChem (CID 59465968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).