[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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Related Compounds

(4-bromo-3-methoxy-2-methylsulfonylphenyl)-(5-cyclopropyl-1,2-oxazol-4-yl)methanone
CID 54526989
(5-cyclopropyl-1,2-oxazol-4-yl)-[3,4-dichloro-2-(ethylsulfanylmethyl)phenyl]methanone
CID 18950244
[4-chloro-3-methylsulfonyl-2-(trifluoromethyl)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone
CID 54128440
[3-chloro-6-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-2-methoxycarbonylphenyl]methanesulfinic acid
CID 174312687
N-[5-chloro-2-(5-cyclopropyl-1,2-oxazole-4-carbonyl)phenyl]-N-ethylmethanesulfonamide
CID 22621084
[4-chloro-3-methylsulfinyl-2-(2,2,2-trifluoroethoxy)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone
CID 54473088
(4-chloro-2-ethylsulfonylphenyl)-(5-cyclopropyl-1,2-oxazol-4-yl)methanone
CID 54042832
(5-chloro-2-methylsulfonylphenyl)-(5-cyclopropyl-1,2-oxazol-4-yl)methanone
CID 54196821
N-[5-chloro-2-(5-cyclopropyl-1,2-oxazole-4-carbonyl)phenyl]-N-methylmethanesulfonamide
CID 22620945
methyl N-[2,3-dichloro-6-(5-cyclopropyl-1,2-oxazole-4-carbonyl)phenyl]-N-propylcarbamate
CID 22621148
(5-cyclopropyl-1,2-oxazol-4-yl)-(5-methoxy-2-pyridinyl)methanone
CID 18996909
(5-cyclopropyl-1,2-oxazol-4-yl)-(2-fluoro-4-methylsulfonylphenyl)methanone
CID 54030727

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).