4-(benzenesulfonylmethyl)-6-chloro-2-phenylpyrimidine

C17H13ClN2O2S — CID 1471761

IUPAC4-(benzenesulfonylmethyl)-6-chloro-2-phenylpyrimidine
SMILESO=S(=O)(Cc1cc(Cl)nc(-c2ccccc2)n1)c1ccccc1
InChIInChI=1S/C17H13ClN2O2S/c18-16-11-14(12-23(21,22)15-9-5-2-6-10-15)19-17(20-16)13-7-3-1-4-8-13/h1-11H,12H2
InChIKeyMKBPIXLWYBWKRN-UHFFFAOYSA-N
MW344.82 g/mol
LogP3.77
Rot. Bonds4

About 4-(benzenesulfonylmethyl)-6-chloro-2-phenylpyrimidine

4-(benzenesulfonylmethyl)-6-chloro-2-phenylpyrimidine (PubChem CID 1471761) has the molecular formula C17H13ClN2O2S and a molecular weight of 344.82 g/mol. Its IUPAC name is 4-(benzenesulfonylmethyl)-6-chloro-2-phenylpyrimidine.

Molecular Properties

Compound Name4-(benzenesulfonylmethyl)-6-chloro-2-phenylpyrimidine
PubChem CID1471761
Molecular FormulaC17H13ClN2O2S
Molecular Weight344.82 g/mol
Exact Mass344.04
IUPAC Name4-(benzenesulfonylmethyl)-6-chloro-2-phenylpyrimidine
SMILESO=S(=O)(Cc1cc(Cl)nc(-c2ccccc2)n1)c1ccccc1
InChIInChI=1S/C17H13ClN2O2S/c18-16-11-14(12-23(21,22)15-9-5-2-6-10-15)19-17(20-16)13-7-3-1-4-8-13/h1-11H,12H2
InChIKeyMKBPIXLWYBWKRN-UHFFFAOYSA-N
XLogP3.77
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.82
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonylmethyl)-6-chloro-2-phenylpyrimidine?
The IUPAC name of 4-(benzenesulfonylmethyl)-6-chloro-2-phenylpyrimidine (CID 1471761) is 4-(benzenesulfonylmethyl)-6-chloro-2-phenylpyrimidine.
What is the SMILES notation for 4-(benzenesulfonylmethyl)-6-chloro-2-phenylpyrimidine?
The canonical SMILES for 4-(benzenesulfonylmethyl)-6-chloro-2-phenylpyrimidine is O=S(=O)(Cc1cc(Cl)nc(-c2ccccc2)n1)c1ccccc1.
What is the InChIKey of 4-(benzenesulfonylmethyl)-6-chloro-2-phenylpyrimidine?
The InChIKey is MKBPIXLWYBWKRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN2O2S/c18-16-11-14(12-23(21,22)15-9-5-2-6-10-15)19-17(20-16)13-7-3-1-4-8-13/h1-11H,12H2.
What are the key properties of 4-(benzenesulfonylmethyl)-6-chloro-2-phenylpyrimidine?
4-(benzenesulfonylmethyl)-6-chloro-2-phenylpyrimidine has a molecular weight of 344.82 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonylmethyl)-6-chloro-2-phenylpyrimidine is sourced from PubChem (CID 1471761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).