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

C18H14ClN3O4S — CID 1471242

IUPAC4-[3-[(4-chlorophenyl)sulfonylmethyl]-4-nitrophenyl]-2-methylpyrimidine
SMILESCc1nccc(-c2ccc([N+](=O)[O-])c(CS(=O)(=O)c3ccc(Cl)cc3)c2)n1
InChIInChI=1S/C18H14ClN3O4S/c1-12-20-9-8-17(21-12)13-2-7-18(22(23)24)14(10-13)11-27(25,26)16-5-3-15(19)4-6-16/h2-10H,11H2,1H3
InChIKeyMNWFULODXZMRLB-UHFFFAOYSA-N
MW403.85 g/mol
LogP3.99
Rot. Bonds5

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

4-[3-[(4-chlorophenyl)sulfonylmethyl]-4-nitrophenyl]-2-methylpyrimidine (PubChem CID 1471242) has the molecular formula C18H14ClN3O4S and a molecular weight of 403.85 g/mol. Its IUPAC name is 4-[3-[(4-chlorophenyl)sulfonylmethyl]-4-nitrophenyl]-2-methylpyrimidine.

Molecular Properties

Compound Name4-[3-[(4-chlorophenyl)sulfonylmethyl]-4-nitrophenyl]-2-methylpyrimidine
PubChem CID1471242
Molecular FormulaC18H14ClN3O4S
Molecular Weight403.85 g/mol
Exact Mass403.04
IUPAC Name4-[3-[(4-chlorophenyl)sulfonylmethyl]-4-nitrophenyl]-2-methylpyrimidine
SMILESCc1nccc(-c2ccc([N+](=O)[O-])c(CS(=O)(=O)c3ccc(Cl)cc3)c2)n1
InChIInChI=1S/C18H14ClN3O4S/c1-12-20-9-8-17(21-12)13-2-7-18(22(23)24)14(10-13)11-27(25,26)16-5-3-15(19)4-6-16/h2-10H,11H2,1H3
InChIKeyMNWFULODXZMRLB-UHFFFAOYSA-N
XLogP3.99
TPSA103.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.85
LogP ≤ 53.99
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-methylpyrimidine?
The IUPAC name of 4-[3-[(4-chlorophenyl)sulfonylmethyl]-4-nitrophenyl]-2-methylpyrimidine (CID 1471242) is 4-[3-[(4-chlorophenyl)sulfonylmethyl]-4-nitrophenyl]-2-methylpyrimidine.
What is the SMILES notation for 4-[3-[(4-chlorophenyl)sulfonylmethyl]-4-nitrophenyl]-2-methylpyrimidine?
The canonical SMILES for 4-[3-[(4-chlorophenyl)sulfonylmethyl]-4-nitrophenyl]-2-methylpyrimidine is Cc1nccc(-c2ccc([N+](=O)[O-])c(CS(=O)(=O)c3ccc(Cl)cc3)c2)n1.
What is the InChIKey of 4-[3-[(4-chlorophenyl)sulfonylmethyl]-4-nitrophenyl]-2-methylpyrimidine?
The InChIKey is MNWFULODXZMRLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN3O4S/c1-12-20-9-8-17(21-12)13-2-7-18(22(23)24)14(10-13)11-27(25,26)16-5-3-15(19)4-6-16/h2-10H,11H2,1H3.
What are the key properties of 4-[3-[(4-chlorophenyl)sulfonylmethyl]-4-nitrophenyl]-2-methylpyrimidine?
4-[3-[(4-chlorophenyl)sulfonylmethyl]-4-nitrophenyl]-2-methylpyrimidine has a molecular weight of 403.85 g/mol, XLogP of 3.99, 5 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-methylpyrimidine is sourced from PubChem (CID 1471242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).