4-(benzenesulfonylmethyl)-2-phenyl-6-pyrrolidin-1-ylpyrimidine

C21H21N3O2S — CID 1489510

IUPAC4-(benzenesulfonylmethyl)-2-phenyl-6-pyrrolidin-1-ylpyrimidine
SMILESO=S(=O)(Cc1cc(N2CCCC2)nc(-c2ccccc2)n1)c1ccccc1
InChIInChI=1S/C21H21N3O2S/c25-27(26,19-11-5-2-6-12-19)16-18-15-20(24-13-7-8-14-24)23-21(22-18)17-9-3-1-4-10-17/h1-6,9-12,15H,7-8,13-14,16H2
InChIKeyVBBLIITYVQYYDA-UHFFFAOYSA-N
MW379.49 g/mol
LogP3.72
Rot. Bonds5

About 4-(benzenesulfonylmethyl)-2-phenyl-6-pyrrolidin-1-ylpyrimidine

4-(benzenesulfonylmethyl)-2-phenyl-6-pyrrolidin-1-ylpyrimidine (PubChem CID 1489510) has the molecular formula C21H21N3O2S and a molecular weight of 379.49 g/mol. Its IUPAC name is 4-(benzenesulfonylmethyl)-2-phenyl-6-pyrrolidin-1-ylpyrimidine.

Molecular Properties

Compound Name4-(benzenesulfonylmethyl)-2-phenyl-6-pyrrolidin-1-ylpyrimidine
PubChem CID1489510
Molecular FormulaC21H21N3O2S
Molecular Weight379.49 g/mol
Exact Mass379.14
IUPAC Name4-(benzenesulfonylmethyl)-2-phenyl-6-pyrrolidin-1-ylpyrimidine
SMILESO=S(=O)(Cc1cc(N2CCCC2)nc(-c2ccccc2)n1)c1ccccc1
InChIInChI=1S/C21H21N3O2S/c25-27(26,19-11-5-2-6-12-19)16-18-15-20(24-13-7-8-14-24)23-21(22-18)17-9-3-1-4-10-17/h1-6,9-12,15H,7-8,13-14,16H2
InChIKeyVBBLIITYVQYYDA-UHFFFAOYSA-N
XLogP3.72
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.49
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonylmethyl)-2-phenyl-6-pyrrolidin-1-ylpyrimidine?
The IUPAC name of 4-(benzenesulfonylmethyl)-2-phenyl-6-pyrrolidin-1-ylpyrimidine (CID 1489510) is 4-(benzenesulfonylmethyl)-2-phenyl-6-pyrrolidin-1-ylpyrimidine.
What is the SMILES notation for 4-(benzenesulfonylmethyl)-2-phenyl-6-pyrrolidin-1-ylpyrimidine?
The canonical SMILES for 4-(benzenesulfonylmethyl)-2-phenyl-6-pyrrolidin-1-ylpyrimidine is O=S(=O)(Cc1cc(N2CCCC2)nc(-c2ccccc2)n1)c1ccccc1.
What is the InChIKey of 4-(benzenesulfonylmethyl)-2-phenyl-6-pyrrolidin-1-ylpyrimidine?
The InChIKey is VBBLIITYVQYYDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2S/c25-27(26,19-11-5-2-6-12-19)16-18-15-20(24-13-7-8-14-24)23-21(22-18)17-9-3-1-4-10-17/h1-6,9-12,15H,7-8,13-14,16H2.
What are the key properties of 4-(benzenesulfonylmethyl)-2-phenyl-6-pyrrolidin-1-ylpyrimidine?
4-(benzenesulfonylmethyl)-2-phenyl-6-pyrrolidin-1-ylpyrimidine has a molecular weight of 379.49 g/mol, XLogP of 3.72, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonylmethyl)-2-phenyl-6-pyrrolidin-1-ylpyrimidine is sourced from PubChem (CID 1489510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).