(4-cyanophenyl) 5-chloro-2-propylsulfonylpyrimidine-4-carboxylate

C15H12ClN3O4S — CID 18880006

IUPAC(4-cyanophenyl) 5-chloro-2-propylsulfonylpyrimidine-4-carboxylate
SMILESCCCS(=O)(=O)c1ncc(Cl)c(C(=O)Oc2ccc(C#N)cc2)n1
InChIInChI=1S/C15H12ClN3O4S/c1-2-7-24(21,22)15-18-9-12(16)13(19-15)14(20)23-11-5-3-10(8-17)4-6-11/h3-6,9H,2,7H2,1H3
InChIKeyUEXSVQBGLOFMCR-UHFFFAOYSA-N
MW365.80 g/mol
LogP2.40
Rot. Bonds5

About (4-cyanophenyl) 5-chloro-2-propylsulfonylpyrimidine-4-carboxylate

(4-cyanophenyl) 5-chloro-2-propylsulfonylpyrimidine-4-carboxylate (PubChem CID 18880006) has the molecular formula C15H12ClN3O4S and a molecular weight of 365.80 g/mol. Its IUPAC name is (4-cyanophenyl) 5-chloro-2-propylsulfonylpyrimidine-4-carboxylate.

Molecular Properties

Compound Name(4-cyanophenyl) 5-chloro-2-propylsulfonylpyrimidine-4-carboxylate
PubChem CID18880006
Molecular FormulaC15H12ClN3O4S
Molecular Weight365.80 g/mol
Exact Mass365.02
IUPAC Name(4-cyanophenyl) 5-chloro-2-propylsulfonylpyrimidine-4-carboxylate
SMILESCCCS(=O)(=O)c1ncc(Cl)c(C(=O)Oc2ccc(C#N)cc2)n1
InChIInChI=1S/C15H12ClN3O4S/c1-2-7-24(21,22)15-18-9-12(16)13(19-15)14(20)23-11-5-3-10(8-17)4-6-11/h3-6,9H,2,7H2,1H3
InChIKeyUEXSVQBGLOFMCR-UHFFFAOYSA-N
XLogP2.40
TPSA110.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.80
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(4-iodophenyl) 5-chloro-2-propylsulfonylpyrimidine-4-carboxylate
CID 18880005
phenyl 5-chloro-2-propylsulfonylpyrimidine-4-carboxylate
CID 39835011
phenyl 5-chloro-2-ethylsulfonylpyrimidine-4-carboxylate
CID 39835107
(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
(3,5-dimethylphenyl) 5-chloro-2-[(4-chlorophenyl)methylsulfonyl]pyrimidine-4-carboxylate
CID 39867245
(4-chlorophenyl) 5-chloro-2-[(3-methylphenyl)methylsulfonyl]pyrimidine-4-carboxylate
CID 19119918
(4-fluorophenyl) 5-chloro-2-[(2-methylphenyl)methylsulfonyl]pyrimidine-4-carboxylate
CID 19119662
(3,4-dimethylphenyl) 5-chloro-2-[(4-chlorophenyl)methylsulfonyl]pyrimidine-4-carboxylate
CID 39867739
(3,5-dimethylphenyl) 5-chloro-2-[(3-methylphenyl)methylsulfonyl]pyrimidine-4-carboxylate
CID 19119811
(4-acetyl-3-methylphenyl) 5-chloro-2-[(4-chlorophenyl)methylsulfonyl]pyrimidine-4-carboxylate
CID 39867743
(4-cyanophenyl) 4-(2-methylbutoxy)benzoate
CID 605615

Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl) 5-chloro-2-propylsulfonylpyrimidine-4-carboxylate?
The IUPAC name of (4-cyanophenyl) 5-chloro-2-propylsulfonylpyrimidine-4-carboxylate (CID 18880006) is (4-cyanophenyl) 5-chloro-2-propylsulfonylpyrimidine-4-carboxylate.
What is the SMILES notation for (4-cyanophenyl) 5-chloro-2-propylsulfonylpyrimidine-4-carboxylate?
The canonical SMILES for (4-cyanophenyl) 5-chloro-2-propylsulfonylpyrimidine-4-carboxylate is CCCS(=O)(=O)c1ncc(Cl)c(C(=O)Oc2ccc(C#N)cc2)n1.
What is the InChIKey of (4-cyanophenyl) 5-chloro-2-propylsulfonylpyrimidine-4-carboxylate?
The InChIKey is UEXSVQBGLOFMCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3O4S/c1-2-7-24(21,22)15-18-9-12(16)13(19-15)14(20)23-11-5-3-10(8-17)4-6-11/h3-6,9H,2,7H2,1H3.
What are the key properties of (4-cyanophenyl) 5-chloro-2-propylsulfonylpyrimidine-4-carboxylate?
(4-cyanophenyl) 5-chloro-2-propylsulfonylpyrimidine-4-carboxylate has a molecular weight of 365.80 g/mol, XLogP of 2.40, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl) 5-chloro-2-propylsulfonylpyrimidine-4-carboxylate is sourced from PubChem (CID 18880006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).