4-(benzenesulfonylmethyl)-6-chloro-2-pyridin-3-ylpyrimidine

C16H12ClN3O2S — CID 1471755

IUPAC4-(benzenesulfonylmethyl)-6-chloro-2-pyridin-3-ylpyrimidine
SMILESO=S(=O)(Cc1cc(Cl)nc(-c2cccnc2)n1)c1ccccc1
InChIInChI=1S/C16H12ClN3O2S/c17-15-9-13(11-23(21,22)14-6-2-1-3-7-14)19-16(20-15)12-5-4-8-18-10-12/h1-10H,11H2
InChIKeyYUHCMZQXDVQEBM-UHFFFAOYSA-N
MW345.81 g/mol
LogP3.17
Rot. Bonds4

About 4-(benzenesulfonylmethyl)-6-chloro-2-pyridin-3-ylpyrimidine

4-(benzenesulfonylmethyl)-6-chloro-2-pyridin-3-ylpyrimidine (PubChem CID 1471755) has the molecular formula C16H12ClN3O2S and a molecular weight of 345.81 g/mol. Its IUPAC name is 4-(benzenesulfonylmethyl)-6-chloro-2-pyridin-3-ylpyrimidine.

Molecular Properties

Compound Name4-(benzenesulfonylmethyl)-6-chloro-2-pyridin-3-ylpyrimidine
PubChem CID1471755
Molecular FormulaC16H12ClN3O2S
Molecular Weight345.81 g/mol
Exact Mass345.03
IUPAC Name4-(benzenesulfonylmethyl)-6-chloro-2-pyridin-3-ylpyrimidine
SMILESO=S(=O)(Cc1cc(Cl)nc(-c2cccnc2)n1)c1ccccc1
InChIInChI=1S/C16H12ClN3O2S/c17-15-9-13(11-23(21,22)14-6-2-1-3-7-14)19-16(20-15)12-5-4-8-18-10-12/h1-10H,11H2
InChIKeyYUHCMZQXDVQEBM-UHFFFAOYSA-N
XLogP3.17
TPSA72.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.81
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonylmethyl)-6-chloro-2-pyridin-3-ylpyrimidine?
The IUPAC name of 4-(benzenesulfonylmethyl)-6-chloro-2-pyridin-3-ylpyrimidine (CID 1471755) is 4-(benzenesulfonylmethyl)-6-chloro-2-pyridin-3-ylpyrimidine.
What is the SMILES notation for 4-(benzenesulfonylmethyl)-6-chloro-2-pyridin-3-ylpyrimidine?
The canonical SMILES for 4-(benzenesulfonylmethyl)-6-chloro-2-pyridin-3-ylpyrimidine is O=S(=O)(Cc1cc(Cl)nc(-c2cccnc2)n1)c1ccccc1.
What is the InChIKey of 4-(benzenesulfonylmethyl)-6-chloro-2-pyridin-3-ylpyrimidine?
The InChIKey is YUHCMZQXDVQEBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN3O2S/c17-15-9-13(11-23(21,22)14-6-2-1-3-7-14)19-16(20-15)12-5-4-8-18-10-12/h1-10H,11H2.
What are the key properties of 4-(benzenesulfonylmethyl)-6-chloro-2-pyridin-3-ylpyrimidine?
4-(benzenesulfonylmethyl)-6-chloro-2-pyridin-3-ylpyrimidine has a molecular weight of 345.81 g/mol, XLogP of 3.17, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonylmethyl)-6-chloro-2-pyridin-3-ylpyrimidine is sourced from PubChem (CID 1471755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).