(2,3-dimethylphenyl) 5-chloro-2-ethylsulfonylpyrimidine-4-carboxylate

C15H15ClN2O4S — CID 18879984

IUPAC(2,3-dimethylphenyl) 5-chloro-2-ethylsulfonylpyrimidine-4-carboxylate
SMILESCCS(=O)(=O)c1ncc(Cl)c(C(=O)Oc2cccc(C)c2C)n1
InChIInChI=1S/C15H15ClN2O4S/c1-4-23(20,21)15-17-8-11(16)13(18-15)14(19)22-12-7-5-6-9(2)10(12)3/h5-8H,4H2,1-3H3
InChIKeyHRLFCWHLOCRIMJ-UHFFFAOYSA-N
MW354.82 g/mol
LogP2.76
Rot. Bonds4

About (2,3-dimethylphenyl) 5-chloro-2-ethylsulfonylpyrimidine-4-carboxylate

(2,3-dimethylphenyl) 5-chloro-2-ethylsulfonylpyrimidine-4-carboxylate (PubChem CID 18879984) has the molecular formula C15H15ClN2O4S and a molecular weight of 354.82 g/mol. Its IUPAC name is (2,3-dimethylphenyl) 5-chloro-2-ethylsulfonylpyrimidine-4-carboxylate.

Molecular Properties

Compound Name(2,3-dimethylphenyl) 5-chloro-2-ethylsulfonylpyrimidine-4-carboxylate
PubChem CID18879984
Molecular FormulaC15H15ClN2O4S
Molecular Weight354.82 g/mol
Exact Mass354.04
IUPAC Name(2,3-dimethylphenyl) 5-chloro-2-ethylsulfonylpyrimidine-4-carboxylate
SMILESCCS(=O)(=O)c1ncc(Cl)c(C(=O)Oc2cccc(C)c2C)n1
InChIInChI=1S/C15H15ClN2O4S/c1-4-23(20,21)15-17-8-11(16)13(18-15)14(19)22-12-7-5-6-9(2)10(12)3/h5-8H,4H2,1-3H3
InChIKeyHRLFCWHLOCRIMJ-UHFFFAOYSA-N
XLogP2.76
TPSA86.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.82
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2,3-dimethylphenyl) 5-chloro-2-[(2-fluorophenyl)methylsulfonyl]pyrimidine-4-carboxylate
CID 39867242
phenyl 5-chloro-2-ethylsulfonylpyrimidine-4-carboxylate
CID 39835107
(4-fluorophenyl) 5-chloro-2-[(2-methylphenyl)methylsulfonyl]pyrimidine-4-carboxylate
CID 19119662
phenyl 5-chloro-2-propylsulfonylpyrimidine-4-carboxylate
CID 39835011
(2,4-dimethylphenyl) 5-chloro-2-methylsulfonylpyrimidine-4-carboxylate
CID 18879949
(2-fluorophenyl) 5-chloro-2-[(4-fluorophenyl)methylsulfonyl]pyrimidine-4-carboxylate
CID 39867650
(4-iodophenyl) 5-chloro-2-propylsulfonylpyrimidine-4-carboxylate
CID 18880005
(2-acetyl-3,5-dimethylphenyl) 5-chloro-2-methylsulfonylpyrimidine-4-carboxylate
CID 39867709
5-chloro-2-ethylsulfonyl-N-(6-methyl-2-pyridinyl)pyrimidine-4-carboxamide
CID 19245791
(4-chlorophenyl) 5-chloro-2-[(4-methylphenyl)methylsulfonyl]pyrimidine-4-carboxylate
CID 39867214
(4-methylphenyl) 5-chloro-2-[(3-methylphenyl)methylsulfonyl]pyrimidine-4-carboxylate
CID 22509467
(3,4-dimethylphenyl) 5-chloro-2-[(4-chlorophenyl)methylsulfonyl]pyrimidine-4-carboxylate
CID 39867739

Frequently Asked Questions

What is the IUPAC name of (2,3-dimethylphenyl) 5-chloro-2-ethylsulfonylpyrimidine-4-carboxylate?
The IUPAC name of (2,3-dimethylphenyl) 5-chloro-2-ethylsulfonylpyrimidine-4-carboxylate (CID 18879984) is (2,3-dimethylphenyl) 5-chloro-2-ethylsulfonylpyrimidine-4-carboxylate.
What is the SMILES notation for (2,3-dimethylphenyl) 5-chloro-2-ethylsulfonylpyrimidine-4-carboxylate?
The canonical SMILES for (2,3-dimethylphenyl) 5-chloro-2-ethylsulfonylpyrimidine-4-carboxylate is CCS(=O)(=O)c1ncc(Cl)c(C(=O)Oc2cccc(C)c2C)n1.
What is the InChIKey of (2,3-dimethylphenyl) 5-chloro-2-ethylsulfonylpyrimidine-4-carboxylate?
The InChIKey is HRLFCWHLOCRIMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O4S/c1-4-23(20,21)15-17-8-11(16)13(18-15)14(19)22-12-7-5-6-9(2)10(12)3/h5-8H,4H2,1-3H3.
What are the key properties of (2,3-dimethylphenyl) 5-chloro-2-ethylsulfonylpyrimidine-4-carboxylate?
(2,3-dimethylphenyl) 5-chloro-2-ethylsulfonylpyrimidine-4-carboxylate has a molecular weight of 354.82 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dimethylphenyl) 5-chloro-2-ethylsulfonylpyrimidine-4-carboxylate is sourced from PubChem (CID 18879984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).