5-(benzenesulfonyl)-2-phenyl-4-piperidin-1-ylpyrimidine

C21H21N3O2S — CID 1487970

IUPAC5-(benzenesulfonyl)-2-phenyl-4-piperidin-1-ylpyrimidine
SMILESO=S(=O)(c1ccccc1)c1cnc(-c2ccccc2)nc1N1CCCCC1
InChIInChI=1S/C21H21N3O2S/c25-27(26,18-12-6-2-7-13-18)19-16-22-20(17-10-4-1-5-11-17)23-21(19)24-14-8-3-9-15-24/h1-2,4-7,10-13,16H,3,8-9,14-15H2
InChIKeyVMYMRUORUNDDKN-UHFFFAOYSA-N
MW379.49 g/mol
LogP3.97
Rot. Bonds4

About 5-(benzenesulfonyl)-2-phenyl-4-piperidin-1-ylpyrimidine

5-(benzenesulfonyl)-2-phenyl-4-piperidin-1-ylpyrimidine (PubChem CID 1487970) has the molecular formula C21H21N3O2S and a molecular weight of 379.49 g/mol. Its IUPAC name is 5-(benzenesulfonyl)-2-phenyl-4-piperidin-1-ylpyrimidine.

Molecular Properties

Compound Name5-(benzenesulfonyl)-2-phenyl-4-piperidin-1-ylpyrimidine
PubChem CID1487970
Molecular FormulaC21H21N3O2S
Molecular Weight379.49 g/mol
Exact Mass379.14
IUPAC Name5-(benzenesulfonyl)-2-phenyl-4-piperidin-1-ylpyrimidine
SMILESO=S(=O)(c1ccccc1)c1cnc(-c2ccccc2)nc1N1CCCCC1
InChIInChI=1S/C21H21N3O2S/c25-27(26,18-12-6-2-7-13-18)19-16-22-20(17-10-4-1-5-11-17)23-21(19)24-14-8-3-9-15-24/h1-2,4-7,10-13,16H,3,8-9,14-15H2
InChIKeyVMYMRUORUNDDKN-UHFFFAOYSA-N
XLogP3.97
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.49
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(benzenesulfonyl)-2-phenyl-4-piperidin-1-ylpyrimidine?
The IUPAC name of 5-(benzenesulfonyl)-2-phenyl-4-piperidin-1-ylpyrimidine (CID 1487970) is 5-(benzenesulfonyl)-2-phenyl-4-piperidin-1-ylpyrimidine.
What is the SMILES notation for 5-(benzenesulfonyl)-2-phenyl-4-piperidin-1-ylpyrimidine?
The canonical SMILES for 5-(benzenesulfonyl)-2-phenyl-4-piperidin-1-ylpyrimidine is O=S(=O)(c1ccccc1)c1cnc(-c2ccccc2)nc1N1CCCCC1.
What is the InChIKey of 5-(benzenesulfonyl)-2-phenyl-4-piperidin-1-ylpyrimidine?
The InChIKey is VMYMRUORUNDDKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2S/c25-27(26,18-12-6-2-7-13-18)19-16-22-20(17-10-4-1-5-11-17)23-21(19)24-14-8-3-9-15-24/h1-2,4-7,10-13,16H,3,8-9,14-15H2.
What are the key properties of 5-(benzenesulfonyl)-2-phenyl-4-piperidin-1-ylpyrimidine?
5-(benzenesulfonyl)-2-phenyl-4-piperidin-1-ylpyrimidine has a molecular weight of 379.49 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzenesulfonyl)-2-phenyl-4-piperidin-1-ylpyrimidine is sourced from PubChem (CID 1487970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).