4-[3-[(4-chlorophenyl)sulfonylmethyl]-4-nitrophenyl]-2-phenylpyrimidine

C23H16ClN3O4S — CID 1471237

IUPAC4-[3-[(4-chlorophenyl)sulfonylmethyl]-4-nitrophenyl]-2-phenylpyrimidine
SMILESO=[N+]([O-])c1ccc(-c2ccnc(-c3ccccc3)n2)cc1CS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C23H16ClN3O4S/c24-19-7-9-20(10-8-19)32(30,31)15-18-14-17(6-11-22(18)27(28)29)21-12-13-25-23(26-21)16-4-2-1-3-5-16/h1-14H,15H2
InChIKeyMVKOXGCXIDTDLK-UHFFFAOYSA-N
MW465.92 g/mol
LogP5.35
Rot. Bonds6

About 4-[3-[(4-chlorophenyl)sulfonylmethyl]-4-nitrophenyl]-2-phenylpyrimidine

4-[3-[(4-chlorophenyl)sulfonylmethyl]-4-nitrophenyl]-2-phenylpyrimidine (PubChem CID 1471237) has the molecular formula C23H16ClN3O4S and a molecular weight of 465.92 g/mol. Its IUPAC name is 4-[3-[(4-chlorophenyl)sulfonylmethyl]-4-nitrophenyl]-2-phenylpyrimidine.

Molecular Properties

Compound Name4-[3-[(4-chlorophenyl)sulfonylmethyl]-4-nitrophenyl]-2-phenylpyrimidine
PubChem CID1471237
Molecular FormulaC23H16ClN3O4S
Molecular Weight465.92 g/mol
Exact Mass465.06
IUPAC Name4-[3-[(4-chlorophenyl)sulfonylmethyl]-4-nitrophenyl]-2-phenylpyrimidine
SMILESO=[N+]([O-])c1ccc(-c2ccnc(-c3ccccc3)n2)cc1CS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C23H16ClN3O4S/c24-19-7-9-20(10-8-19)32(30,31)15-18-14-17(6-11-22(18)27(28)29)21-12-13-25-23(26-21)16-4-2-1-3-5-16/h1-14H,15H2
InChIKeyMVKOXGCXIDTDLK-UHFFFAOYSA-N
XLogP5.35
TPSA103.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.92
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(4-chlorophenyl)sulfonylmethyl]-4-nitrophenyl]-2-phenylpyrimidine?
The IUPAC name of 4-[3-[(4-chlorophenyl)sulfonylmethyl]-4-nitrophenyl]-2-phenylpyrimidine (CID 1471237) is 4-[3-[(4-chlorophenyl)sulfonylmethyl]-4-nitrophenyl]-2-phenylpyrimidine.
What is the SMILES notation for 4-[3-[(4-chlorophenyl)sulfonylmethyl]-4-nitrophenyl]-2-phenylpyrimidine?
The canonical SMILES for 4-[3-[(4-chlorophenyl)sulfonylmethyl]-4-nitrophenyl]-2-phenylpyrimidine is O=[N+]([O-])c1ccc(-c2ccnc(-c3ccccc3)n2)cc1CS(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-[3-[(4-chlorophenyl)sulfonylmethyl]-4-nitrophenyl]-2-phenylpyrimidine?
The InChIKey is MVKOXGCXIDTDLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClN3O4S/c24-19-7-9-20(10-8-19)32(30,31)15-18-14-17(6-11-22(18)27(28)29)21-12-13-25-23(26-21)16-4-2-1-3-5-16/h1-14H,15H2.
What are the key properties of 4-[3-[(4-chlorophenyl)sulfonylmethyl]-4-nitrophenyl]-2-phenylpyrimidine?
4-[3-[(4-chlorophenyl)sulfonylmethyl]-4-nitrophenyl]-2-phenylpyrimidine has a molecular weight of 465.92 g/mol, XLogP of 5.35, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(4-chlorophenyl)sulfonylmethyl]-4-nitrophenyl]-2-phenylpyrimidine is sourced from PubChem (CID 1471237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).