(2-chloro-3-methoxy-4-methylsulfonylphenyl)-(3-cyclopropyl-1,2-oxazol-4-yl)methanone

C15H14ClNO5S — CID 54027672

IUPAC(2-chloro-3-methoxy-4-methylsulfonylphenyl)-(3-cyclopropyl-1,2-oxazol-4-yl)methanone
SMILESCOc1c(S(C)(=O)=O)ccc(C(=O)c2conc2C2CC2)c1Cl
InChIInChI=1S/C15H14ClNO5S/c1-21-15-11(23(2,19)20)6-5-9(12(15)16)14(18)10-7-22-17-13(10)8-3-4-8/h5-8H,3-4H2,1-2H3
InChIKeyLDJBTBMCRWKQSF-UHFFFAOYSA-N
MW355.80 g/mol
LogP2.85
Rot. Bonds5

About (2-chloro-3-methoxy-4-methylsulfonylphenyl)-(3-cyclopropyl-1,2-oxazol-4-yl)methanone

(2-chloro-3-methoxy-4-methylsulfonylphenyl)-(3-cyclopropyl-1,2-oxazol-4-yl)methanone (PubChem CID 54027672) has the molecular formula C15H14ClNO5S and a molecular weight of 355.80 g/mol. Its IUPAC name is (2-chloro-3-methoxy-4-methylsulfonylphenyl)-(3-cyclopropyl-1,2-oxazol-4-yl)methanone.

Molecular Properties

Compound Name(2-chloro-3-methoxy-4-methylsulfonylphenyl)-(3-cyclopropyl-1,2-oxazol-4-yl)methanone
PubChem CID54027672
Molecular FormulaC15H14ClNO5S
Molecular Weight355.80 g/mol
Exact Mass355.03
IUPAC Name(2-chloro-3-methoxy-4-methylsulfonylphenyl)-(3-cyclopropyl-1,2-oxazol-4-yl)methanone
SMILESCOc1c(S(C)(=O)=O)ccc(C(=O)c2conc2C2CC2)c1Cl
InChIInChI=1S/C15H14ClNO5S/c1-21-15-11(23(2,19)20)6-5-9(12(15)16)14(18)10-7-22-17-13(10)8-3-4-8/h5-8H,3-4H2,1-2H3
InChIKeyLDJBTBMCRWKQSF-UHFFFAOYSA-N
XLogP2.85
TPSA86.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.80
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2-chloro-3-methoxy-4-methylsulfonylphenyl)-(3-cyclopropyl-1,2-oxazol-4-yl)methanone?
The IUPAC name of (2-chloro-3-methoxy-4-methylsulfonylphenyl)-(3-cyclopropyl-1,2-oxazol-4-yl)methanone (CID 54027672) is (2-chloro-3-methoxy-4-methylsulfonylphenyl)-(3-cyclopropyl-1,2-oxazol-4-yl)methanone.
What is the SMILES notation for (2-chloro-3-methoxy-4-methylsulfonylphenyl)-(3-cyclopropyl-1,2-oxazol-4-yl)methanone?
The canonical SMILES for (2-chloro-3-methoxy-4-methylsulfonylphenyl)-(3-cyclopropyl-1,2-oxazol-4-yl)methanone is COc1c(S(C)(=O)=O)ccc(C(=O)c2conc2C2CC2)c1Cl.
What is the InChIKey of (2-chloro-3-methoxy-4-methylsulfonylphenyl)-(3-cyclopropyl-1,2-oxazol-4-yl)methanone?
The InChIKey is LDJBTBMCRWKQSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClNO5S/c1-21-15-11(23(2,19)20)6-5-9(12(15)16)14(18)10-7-22-17-13(10)8-3-4-8/h5-8H,3-4H2,1-2H3.
What are the key properties of (2-chloro-3-methoxy-4-methylsulfonylphenyl)-(3-cyclopropyl-1,2-oxazol-4-yl)methanone?
(2-chloro-3-methoxy-4-methylsulfonylphenyl)-(3-cyclopropyl-1,2-oxazol-4-yl)methanone has a molecular weight of 355.80 g/mol, XLogP of 2.85, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-3-methoxy-4-methylsulfonylphenyl)-(3-cyclopropyl-1,2-oxazol-4-yl)methanone is sourced from PubChem (CID 54027672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).