2-chloro-3-methoxy-5-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]pyridine

C18H18ClNO3S — CID 22917503

IUPAC2-chloro-3-methoxy-5-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]pyridine
SMILESCOc1cc(C2=C(c3ccc(S(C)(=O)=O)cc3)CCC2)cnc1Cl
InChIInChI=1S/C18H18ClNO3S/c1-23-17-10-13(11-20-18(17)19)16-5-3-4-15(16)12-6-8-14(9-7-12)24(2,21)22/h6-11H,3-5H2,1-2H3
InChIKeyKHTBNQJZJHSCLM-UHFFFAOYSA-N
MW363.87 g/mol
LogP4.24
Rot. Bonds4

About 2-chloro-3-methoxy-5-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]pyridine

2-chloro-3-methoxy-5-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]pyridine (PubChem CID 22917503) has the molecular formula C18H18ClNO3S and a molecular weight of 363.87 g/mol. Its IUPAC name is 2-chloro-3-methoxy-5-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]pyridine.

Molecular Properties

Compound Name2-chloro-3-methoxy-5-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]pyridine
PubChem CID22917503
Molecular FormulaC18H18ClNO3S
Molecular Weight363.87 g/mol
Exact Mass363.07
IUPAC Name2-chloro-3-methoxy-5-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]pyridine
SMILESCOc1cc(C2=C(c3ccc(S(C)(=O)=O)cc3)CCC2)cnc1Cl
InChIInChI=1S/C18H18ClNO3S/c1-23-17-10-13(11-20-18(17)19)16-5-3-4-15(16)12-6-8-14(9-7-12)24(2,21)22/h6-11H,3-5H2,1-2H3
InChIKeyKHTBNQJZJHSCLM-UHFFFAOYSA-N
XLogP4.24
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.87
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-methoxy-5-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]pyridine?
The IUPAC name of 2-chloro-3-methoxy-5-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]pyridine (CID 22917503) is 2-chloro-3-methoxy-5-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]pyridine.
What is the SMILES notation for 2-chloro-3-methoxy-5-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]pyridine?
The canonical SMILES for 2-chloro-3-methoxy-5-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]pyridine is COc1cc(C2=C(c3ccc(S(C)(=O)=O)cc3)CCC2)cnc1Cl.
What is the InChIKey of 2-chloro-3-methoxy-5-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]pyridine?
The InChIKey is KHTBNQJZJHSCLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO3S/c1-23-17-10-13(11-20-18(17)19)16-5-3-4-15(16)12-6-8-14(9-7-12)24(2,21)22/h6-11H,3-5H2,1-2H3.
What are the key properties of 2-chloro-3-methoxy-5-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]pyridine?
2-chloro-3-methoxy-5-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]pyridine has a molecular weight of 363.87 g/mol, XLogP of 4.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-methoxy-5-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]pyridine is sourced from PubChem (CID 22917503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).