phenyl 5-chloro-2-propylsulfonylpyrimidine-4-carboxylate

C14H13ClN2O4S — CID 39835011

IUPACphenyl 5-chloro-2-propylsulfonylpyrimidine-4-carboxylate
SMILESCCCS(=O)(=O)c1ncc(Cl)c(C(=O)Oc2ccccc2)n1
InChIInChI=1S/C14H13ClN2O4S/c1-2-8-22(19,20)14-16-9-11(15)12(17-14)13(18)21-10-6-4-3-5-7-10/h3-7,9H,2,8H2,1H3
InChIKeyQGZQRFZFMMEEHF-UHFFFAOYSA-N
MW340.79 g/mol
LogP2.53
Rot. Bonds5

About phenyl 5-chloro-2-propylsulfonylpyrimidine-4-carboxylate

phenyl 5-chloro-2-propylsulfonylpyrimidine-4-carboxylate (PubChem CID 39835011) has the molecular formula C14H13ClN2O4S and a molecular weight of 340.79 g/mol. Its IUPAC name is phenyl 5-chloro-2-propylsulfonylpyrimidine-4-carboxylate.

Molecular Properties

Compound Namephenyl 5-chloro-2-propylsulfonylpyrimidine-4-carboxylate
PubChem CID39835011
Molecular FormulaC14H13ClN2O4S
Molecular Weight340.79 g/mol
Exact Mass340.03
IUPAC Namephenyl 5-chloro-2-propylsulfonylpyrimidine-4-carboxylate
SMILESCCCS(=O)(=O)c1ncc(Cl)c(C(=O)Oc2ccccc2)n1
InChIInChI=1S/C14H13ClN2O4S/c1-2-8-22(19,20)14-16-9-11(15)12(17-14)13(18)21-10-6-4-3-5-7-10/h3-7,9H,2,8H2,1H3
InChIKeyQGZQRFZFMMEEHF-UHFFFAOYSA-N
XLogP2.53
TPSA86.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.79
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze phenyl 5-chloro-2-propylsulfonylpyrimidine-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

phenyl 5-chloro-2-ethylsulfonylpyrimidine-4-carboxylate
CID 39835107
(4-iodophenyl) 5-chloro-2-propylsulfonylpyrimidine-4-carboxylate
CID 18880005
(4-cyanophenyl) 5-chloro-2-propylsulfonylpyrimidine-4-carboxylate
CID 18880006
(4-fluorophenyl) 5-chloro-2-[(2-methylphenyl)methylsulfonyl]pyrimidine-4-carboxylate
CID 19119662
(4-chlorophenyl) 5-chloro-2-[(4-methylphenyl)methylsulfonyl]pyrimidine-4-carboxylate
CID 39867214
(3,5-dimethylphenyl) 5-chloro-2-[(3-methylphenyl)methylsulfonyl]pyrimidine-4-carboxylate
CID 19119811
(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
(3,4-dimethylphenyl) 5-chloro-2-[(4-chlorophenyl)methylsulfonyl]pyrimidine-4-carboxylate
CID 39867739
(4-acetyl-3-methylphenyl) 5-chloro-2-[(4-chlorophenyl)methylsulfonyl]pyrimidine-4-carboxylate
CID 39867743
(2,3-dimethylphenyl) 5-chloro-2-[(2-fluorophenyl)methylsulfonyl]pyrimidine-4-carboxylate
CID 39867242

Frequently Asked Questions

What is the IUPAC name of phenyl 5-chloro-2-propylsulfonylpyrimidine-4-carboxylate?
The IUPAC name of phenyl 5-chloro-2-propylsulfonylpyrimidine-4-carboxylate (CID 39835011) is phenyl 5-chloro-2-propylsulfonylpyrimidine-4-carboxylate.
What is the SMILES notation for phenyl 5-chloro-2-propylsulfonylpyrimidine-4-carboxylate?
The canonical SMILES for phenyl 5-chloro-2-propylsulfonylpyrimidine-4-carboxylate is CCCS(=O)(=O)c1ncc(Cl)c(C(=O)Oc2ccccc2)n1.
What is the InChIKey of phenyl 5-chloro-2-propylsulfonylpyrimidine-4-carboxylate?
The InChIKey is QGZQRFZFMMEEHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O4S/c1-2-8-22(19,20)14-16-9-11(15)12(17-14)13(18)21-10-6-4-3-5-7-10/h3-7,9H,2,8H2,1H3.
What are the key properties of phenyl 5-chloro-2-propylsulfonylpyrimidine-4-carboxylate?
phenyl 5-chloro-2-propylsulfonylpyrimidine-4-carboxylate has a molecular weight of 340.79 g/mol, XLogP of 2.53, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 5-chloro-2-propylsulfonylpyrimidine-4-carboxylate is sourced from PubChem (CID 39835011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).