2-(4-benzylpiperidin-1-yl)-5-(3-methylphenyl)sulfonylpyrimidin-4-amine

C23H26N4O2S — CID 53336202

IUPAC2-(4-benzylpiperidin-1-yl)-5-(3-methylphenyl)sulfonylpyrimidin-4-amine
SMILESCc1cccc(S(=O)(=O)c2cnc(N3CCC(Cc4ccccc4)CC3)nc2N)c1
InChIInChI=1S/C23H26N4O2S/c1-17-6-5-9-20(14-17)30(28,29)21-16-25-23(26-22(21)24)27-12-10-19(11-13-27)15-18-7-3-2-4-8-18/h2-9,14,16,19H,10-13,15H2,1H3,(H2,24,25,26)
InChIKeySAUIFGUOMULCDK-UHFFFAOYSA-N
MW422.55 g/mol
LogP3.66
Rot. Bonds5

About 2-(4-benzylpiperidin-1-yl)-5-(3-methylphenyl)sulfonylpyrimidin-4-amine

2-(4-benzylpiperidin-1-yl)-5-(3-methylphenyl)sulfonylpyrimidin-4-amine (PubChem CID 53336202) has the molecular formula C23H26N4O2S and a molecular weight of 422.55 g/mol. Its IUPAC name is 2-(4-benzylpiperidin-1-yl)-5-(3-methylphenyl)sulfonylpyrimidin-4-amine.

Molecular Properties

Compound Name2-(4-benzylpiperidin-1-yl)-5-(3-methylphenyl)sulfonylpyrimidin-4-amine
PubChem CID53336202
Molecular FormulaC23H26N4O2S
Molecular Weight422.55 g/mol
Exact Mass422.18
IUPAC Name2-(4-benzylpiperidin-1-yl)-5-(3-methylphenyl)sulfonylpyrimidin-4-amine
SMILESCc1cccc(S(=O)(=O)c2cnc(N3CCC(Cc4ccccc4)CC3)nc2N)c1
InChIInChI=1S/C23H26N4O2S/c1-17-6-5-9-20(14-17)30(28,29)21-16-25-23(26-22(21)24)27-12-10-19(11-13-27)15-18-7-3-2-4-8-18/h2-9,14,16,19H,10-13,15H2,1H3,(H2,24,25,26)
InChIKeySAUIFGUOMULCDK-UHFFFAOYSA-N
XLogP3.66
TPSA89.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylpiperidin-1-yl)-5-(3-methylphenyl)sulfonylpyrimidin-4-amine?
The IUPAC name of 2-(4-benzylpiperidin-1-yl)-5-(3-methylphenyl)sulfonylpyrimidin-4-amine (CID 53336202) is 2-(4-benzylpiperidin-1-yl)-5-(3-methylphenyl)sulfonylpyrimidin-4-amine.
What is the SMILES notation for 2-(4-benzylpiperidin-1-yl)-5-(3-methylphenyl)sulfonylpyrimidin-4-amine?
The canonical SMILES for 2-(4-benzylpiperidin-1-yl)-5-(3-methylphenyl)sulfonylpyrimidin-4-amine is Cc1cccc(S(=O)(=O)c2cnc(N3CCC(Cc4ccccc4)CC3)nc2N)c1.
What is the InChIKey of 2-(4-benzylpiperidin-1-yl)-5-(3-methylphenyl)sulfonylpyrimidin-4-amine?
The InChIKey is SAUIFGUOMULCDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O2S/c1-17-6-5-9-20(14-17)30(28,29)21-16-25-23(26-22(21)24)27-12-10-19(11-13-27)15-18-7-3-2-4-8-18/h2-9,14,16,19H,10-13,15H2,1H3,(H2,24,25,26).
What are the key properties of 2-(4-benzylpiperidin-1-yl)-5-(3-methylphenyl)sulfonylpyrimidin-4-amine?
2-(4-benzylpiperidin-1-yl)-5-(3-methylphenyl)sulfonylpyrimidin-4-amine has a molecular weight of 422.55 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylpiperidin-1-yl)-5-(3-methylphenyl)sulfonylpyrimidin-4-amine is sourced from PubChem (CID 53336202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).