4-(4-chlorophenyl)-N-[1-(3-fluorophenyl)sulfonylpiperidin-4-yl]pyrimidin-2-amine

C21H20ClFN4O2S — CID 54584011

IUPAC4-(4-chlorophenyl)-N-[1-(3-fluorophenyl)sulfonylpiperidin-4-yl]pyrimidin-2-amine
SMILESO=S(=O)(c1cccc(F)c1)N1CCC(Nc2nccc(-c3ccc(Cl)cc3)n2)CC1
InChIInChI=1S/C21H20ClFN4O2S/c22-16-6-4-15(5-7-16)20-8-11-24-21(26-20)25-18-9-12-27(13-10-18)30(28,29)19-3-1-2-17(23)14-19/h1-8,11,14,18H,9-10,12-13H2,(H,24,25,26)
InChIKeyZBAPMIJXFBFWRI-UHFFFAOYSA-N
MW446.94 g/mol
LogP4.20
Rot. Bonds5

About 4-(4-chlorophenyl)-N-[1-(3-fluorophenyl)sulfonylpiperidin-4-yl]pyrimidin-2-amine

4-(4-chlorophenyl)-N-[1-(3-fluorophenyl)sulfonylpiperidin-4-yl]pyrimidin-2-amine (PubChem CID 54584011) has the molecular formula C21H20ClFN4O2S and a molecular weight of 446.94 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-N-[1-(3-fluorophenyl)sulfonylpiperidin-4-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(4-chlorophenyl)-N-[1-(3-fluorophenyl)sulfonylpiperidin-4-yl]pyrimidin-2-amine
PubChem CID54584011
Molecular FormulaC21H20ClFN4O2S
Molecular Weight446.94 g/mol
Exact Mass446.10
IUPAC Name4-(4-chlorophenyl)-N-[1-(3-fluorophenyl)sulfonylpiperidin-4-yl]pyrimidin-2-amine
SMILESO=S(=O)(c1cccc(F)c1)N1CCC(Nc2nccc(-c3ccc(Cl)cc3)n2)CC1
InChIInChI=1S/C21H20ClFN4O2S/c22-16-6-4-15(5-7-16)20-8-11-24-21(26-20)25-18-9-12-27(13-10-18)30(28,29)19-3-1-2-17(23)14-19/h1-8,11,14,18H,9-10,12-13H2,(H,24,25,26)
InChIKeyZBAPMIJXFBFWRI-UHFFFAOYSA-N
XLogP4.20
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.94
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-N-[1-(3-fluorophenyl)sulfonylpiperidin-4-yl]pyrimidin-2-amine?
The IUPAC name of 4-(4-chlorophenyl)-N-[1-(3-fluorophenyl)sulfonylpiperidin-4-yl]pyrimidin-2-amine (CID 54584011) is 4-(4-chlorophenyl)-N-[1-(3-fluorophenyl)sulfonylpiperidin-4-yl]pyrimidin-2-amine.
What is the SMILES notation for 4-(4-chlorophenyl)-N-[1-(3-fluorophenyl)sulfonylpiperidin-4-yl]pyrimidin-2-amine?
The canonical SMILES for 4-(4-chlorophenyl)-N-[1-(3-fluorophenyl)sulfonylpiperidin-4-yl]pyrimidin-2-amine is O=S(=O)(c1cccc(F)c1)N1CCC(Nc2nccc(-c3ccc(Cl)cc3)n2)CC1.
What is the InChIKey of 4-(4-chlorophenyl)-N-[1-(3-fluorophenyl)sulfonylpiperidin-4-yl]pyrimidin-2-amine?
The InChIKey is ZBAPMIJXFBFWRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClFN4O2S/c22-16-6-4-15(5-7-16)20-8-11-24-21(26-20)25-18-9-12-27(13-10-18)30(28,29)19-3-1-2-17(23)14-19/h1-8,11,14,18H,9-10,12-13H2,(H,24,25,26).
What are the key properties of 4-(4-chlorophenyl)-N-[1-(3-fluorophenyl)sulfonylpiperidin-4-yl]pyrimidin-2-amine?
4-(4-chlorophenyl)-N-[1-(3-fluorophenyl)sulfonylpiperidin-4-yl]pyrimidin-2-amine has a molecular weight of 446.94 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-N-[1-(3-fluorophenyl)sulfonylpiperidin-4-yl]pyrimidin-2-amine is sourced from PubChem (CID 54584011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).