2-[4-(3-chlorophenyl)piperazin-1-yl]-5-(4-propan-2-ylphenyl)sulfonylpyrimidin-4-amine

C23H26ClN5O2S — CID 53490612

IUPAC2-[4-(3-chlorophenyl)piperazin-1-yl]-5-(4-propan-2-ylphenyl)sulfonylpyrimidin-4-amine
SMILESCC(C)c1ccc(S(=O)(=O)c2cnc(N3CCN(c4cccc(Cl)c4)CC3)nc2N)cc1
InChIInChI=1S/C23H26ClN5O2S/c1-16(2)17-6-8-20(9-7-17)32(30,31)21-15-26-23(27-22(21)25)29-12-10-28(11-13-29)19-5-3-4-18(24)14-19/h3-9,14-16H,10-13H2,1-2H3,(H2,25,26,27)
InChIKeyLZQOSHUXPZRKMA-UHFFFAOYSA-N
MW472.01 g/mol
LogP3.99
Rot. Bonds5

About 2-[4-(3-chlorophenyl)piperazin-1-yl]-5-(4-propan-2-ylphenyl)sulfonylpyrimidin-4-amine

2-[4-(3-chlorophenyl)piperazin-1-yl]-5-(4-propan-2-ylphenyl)sulfonylpyrimidin-4-amine (PubChem CID 53490612) has the molecular formula C23H26ClN5O2S and a molecular weight of 472.01 g/mol. Its IUPAC name is 2-[4-(3-chlorophenyl)piperazin-1-yl]-5-(4-propan-2-ylphenyl)sulfonylpyrimidin-4-amine.

Molecular Properties

Compound Name2-[4-(3-chlorophenyl)piperazin-1-yl]-5-(4-propan-2-ylphenyl)sulfonylpyrimidin-4-amine
PubChem CID53490612
Molecular FormulaC23H26ClN5O2S
Molecular Weight472.01 g/mol
Exact Mass471.15
IUPAC Name2-[4-(3-chlorophenyl)piperazin-1-yl]-5-(4-propan-2-ylphenyl)sulfonylpyrimidin-4-amine
SMILESCC(C)c1ccc(S(=O)(=O)c2cnc(N3CCN(c4cccc(Cl)c4)CC3)nc2N)cc1
InChIInChI=1S/C23H26ClN5O2S/c1-16(2)17-6-8-20(9-7-17)32(30,31)21-15-26-23(27-22(21)25)29-12-10-28(11-13-29)19-5-3-4-18(24)14-19/h3-9,14-16H,10-13H2,1-2H3,(H2,25,26,27)
InChIKeyLZQOSHUXPZRKMA-UHFFFAOYSA-N
XLogP3.99
TPSA92.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.01
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-chlorophenyl)piperazin-1-yl]-5-(4-propan-2-ylphenyl)sulfonylpyrimidin-4-amine?
The IUPAC name of 2-[4-(3-chlorophenyl)piperazin-1-yl]-5-(4-propan-2-ylphenyl)sulfonylpyrimidin-4-amine (CID 53490612) is 2-[4-(3-chlorophenyl)piperazin-1-yl]-5-(4-propan-2-ylphenyl)sulfonylpyrimidin-4-amine.
What is the SMILES notation for 2-[4-(3-chlorophenyl)piperazin-1-yl]-5-(4-propan-2-ylphenyl)sulfonylpyrimidin-4-amine?
The canonical SMILES for 2-[4-(3-chlorophenyl)piperazin-1-yl]-5-(4-propan-2-ylphenyl)sulfonylpyrimidin-4-amine is CC(C)c1ccc(S(=O)(=O)c2cnc(N3CCN(c4cccc(Cl)c4)CC3)nc2N)cc1.
What is the InChIKey of 2-[4-(3-chlorophenyl)piperazin-1-yl]-5-(4-propan-2-ylphenyl)sulfonylpyrimidin-4-amine?
The InChIKey is LZQOSHUXPZRKMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN5O2S/c1-16(2)17-6-8-20(9-7-17)32(30,31)21-15-26-23(27-22(21)25)29-12-10-28(11-13-29)19-5-3-4-18(24)14-19/h3-9,14-16H,10-13H2,1-2H3,(H2,25,26,27).
What are the key properties of 2-[4-(3-chlorophenyl)piperazin-1-yl]-5-(4-propan-2-ylphenyl)sulfonylpyrimidin-4-amine?
2-[4-(3-chlorophenyl)piperazin-1-yl]-5-(4-propan-2-ylphenyl)sulfonylpyrimidin-4-amine has a molecular weight of 472.01 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-chlorophenyl)piperazin-1-yl]-5-(4-propan-2-ylphenyl)sulfonylpyrimidin-4-amine is sourced from PubChem (CID 53490612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).