[4-chloro-2-methoxy-3-(methylsulfonylmethyl)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone

C16H16ClNO5S — CID 18950291

IUPAC[4-chloro-2-methoxy-3-(methylsulfonylmethyl)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone
SMILESCOc1c(C(=O)c2cnoc2C2CC2)ccc(Cl)c1CS(C)(=O)=O
InChIInChI=1S/C16H16ClNO5S/c1-22-16-10(5-6-13(17)12(16)8-24(2,20)21)14(19)11-7-18-23-15(11)9-3-4-9/h5-7,9H,3-4,8H2,1-2H3
InChIKeyBFINATOFIPGXQG-UHFFFAOYSA-N
MW369.83 g/mol
LogP2.99
Rot. Bonds6

About [4-chloro-2-methoxy-3-(methylsulfonylmethyl)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone

[4-chloro-2-methoxy-3-(methylsulfonylmethyl)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone (PubChem CID 18950291) has the molecular formula C16H16ClNO5S and a molecular weight of 369.83 g/mol. Its IUPAC name is [4-chloro-2-methoxy-3-(methylsulfonylmethyl)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone.

Molecular Properties

Compound Name[4-chloro-2-methoxy-3-(methylsulfonylmethyl)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone
PubChem CID18950291
Molecular FormulaC16H16ClNO5S
Molecular Weight369.83 g/mol
Exact Mass369.04
IUPAC Name[4-chloro-2-methoxy-3-(methylsulfonylmethyl)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone
SMILESCOc1c(C(=O)c2cnoc2C2CC2)ccc(Cl)c1CS(C)(=O)=O
InChIInChI=1S/C16H16ClNO5S/c1-22-16-10(5-6-13(17)12(16)8-24(2,20)21)14(19)11-7-18-23-15(11)9-3-4-9/h5-7,9H,3-4,8H2,1-2H3
InChIKeyBFINATOFIPGXQG-UHFFFAOYSA-N
XLogP2.99
TPSA86.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.83
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-chloro-2-methoxy-3-(methylsulfonylmethyl)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone?
The IUPAC name of [4-chloro-2-methoxy-3-(methylsulfonylmethyl)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone (CID 18950291) is [4-chloro-2-methoxy-3-(methylsulfonylmethyl)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone.
What is the SMILES notation for [4-chloro-2-methoxy-3-(methylsulfonylmethyl)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone?
The canonical SMILES for [4-chloro-2-methoxy-3-(methylsulfonylmethyl)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone is COc1c(C(=O)c2cnoc2C2CC2)ccc(Cl)c1CS(C)(=O)=O.
What is the InChIKey of [4-chloro-2-methoxy-3-(methylsulfonylmethyl)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone?
The InChIKey is BFINATOFIPGXQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO5S/c1-22-16-10(5-6-13(17)12(16)8-24(2,20)21)14(19)11-7-18-23-15(11)9-3-4-9/h5-7,9H,3-4,8H2,1-2H3.
What are the key properties of [4-chloro-2-methoxy-3-(methylsulfonylmethyl)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone?
[4-chloro-2-methoxy-3-(methylsulfonylmethyl)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone has a molecular weight of 369.83 g/mol, XLogP of 2.99, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-2-methoxy-3-(methylsulfonylmethyl)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone is sourced from PubChem (CID 18950291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).