(4-bromo-3-methoxy-2-methylsulfonylphenyl)-(5-cyclopropyl-1,2-oxazol-4-yl)methanone

C15H14BrNO5S — CID 54526989

IUPAC(4-bromo-3-methoxy-2-methylsulfonylphenyl)-(5-cyclopropyl-1,2-oxazol-4-yl)methanone
SMILESCOc1c(Br)ccc(C(=O)c2cnoc2C2CC2)c1S(C)(=O)=O
InChIInChI=1S/C15H14BrNO5S/c1-21-14-11(16)6-5-9(15(14)23(2,19)20)12(18)10-7-17-22-13(10)8-3-4-8/h5-8H,3-4H2,1-2H3
InChIKeyYTUVLJYNKMILDP-UHFFFAOYSA-N
MW400.25 g/mol
LogP2.96
Rot. Bonds5

About (4-bromo-3-methoxy-2-methylsulfonylphenyl)-(5-cyclopropyl-1,2-oxazol-4-yl)methanone

(4-bromo-3-methoxy-2-methylsulfonylphenyl)-(5-cyclopropyl-1,2-oxazol-4-yl)methanone (PubChem CID 54526989) has the molecular formula C15H14BrNO5S and a molecular weight of 400.25 g/mol. Its IUPAC name is (4-bromo-3-methoxy-2-methylsulfonylphenyl)-(5-cyclopropyl-1,2-oxazol-4-yl)methanone.

Molecular Properties

Compound Name(4-bromo-3-methoxy-2-methylsulfonylphenyl)-(5-cyclopropyl-1,2-oxazol-4-yl)methanone
PubChem CID54526989
Molecular FormulaC15H14BrNO5S
Molecular Weight400.25 g/mol
Exact Mass398.98
IUPAC Name(4-bromo-3-methoxy-2-methylsulfonylphenyl)-(5-cyclopropyl-1,2-oxazol-4-yl)methanone
SMILESCOc1c(Br)ccc(C(=O)c2cnoc2C2CC2)c1S(C)(=O)=O
InChIInChI=1S/C15H14BrNO5S/c1-21-14-11(16)6-5-9(15(14)23(2,19)20)12(18)10-7-17-22-13(10)8-3-4-8/h5-8H,3-4H2,1-2H3
InChIKeyYTUVLJYNKMILDP-UHFFFAOYSA-N
XLogP2.96
TPSA86.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.25
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-chloro-2-methoxy-3-(methylsulfonylmethyl)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone
CID 18950291
[4-bromo-3-ethoxy-2-(methylamino)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone
CID 22621193
[4-chloro-3-methylsulfonyl-2-(trifluoromethyl)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone
CID 54128440
N-[2,3-dibromo-6-(5-cyclopropyl-1,2-oxazole-4-carbonyl)phenyl]-N-ethylmethanesulfonamide
CID 22621050
(5-cyclopropyl-1,2-oxazol-4-yl)-(2-fluoro-4-methylsulfonylphenyl)methanone
CID 54030727
(5-cyclopropyl-1,2-oxazol-4-yl)-(4-methoxy-3-methylsulfonylphenyl)methanone
CID 22072925
(5-chloro-2-methylsulfonylphenyl)-(5-cyclopropyl-1,2-oxazol-4-yl)methanone
CID 54196821
methyl N-[2,3-dibromo-6-(5-cyclopropyl-1,2-oxazole-4-carbonyl)phenyl]-N-ethylcarbamate
CID 22621129
N-[1-[5-bromo-2-(5-cyclopropyl-1,2-oxazole-4-carbonyl)phenyl]ethyl]methanesulfonamide
CID 57000451
(5-cyclopropyl-1,2-oxazol-4-yl)-(2-methoxy-3-pyridinyl)methanone
CID 18996933
methyl N-[6-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-2-fluoro-3-methylsulfonylphenyl]-N-ethylcarbamate
CID 22621186
[2-bromo-4-(methylsulfanylmethyl)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone
CID 18950337

Frequently Asked Questions

What is the IUPAC name of (4-bromo-3-methoxy-2-methylsulfonylphenyl)-(5-cyclopropyl-1,2-oxazol-4-yl)methanone?
The IUPAC name of (4-bromo-3-methoxy-2-methylsulfonylphenyl)-(5-cyclopropyl-1,2-oxazol-4-yl)methanone (CID 54526989) is (4-bromo-3-methoxy-2-methylsulfonylphenyl)-(5-cyclopropyl-1,2-oxazol-4-yl)methanone.
What is the SMILES notation for (4-bromo-3-methoxy-2-methylsulfonylphenyl)-(5-cyclopropyl-1,2-oxazol-4-yl)methanone?
The canonical SMILES for (4-bromo-3-methoxy-2-methylsulfonylphenyl)-(5-cyclopropyl-1,2-oxazol-4-yl)methanone is COc1c(Br)ccc(C(=O)c2cnoc2C2CC2)c1S(C)(=O)=O.
What is the InChIKey of (4-bromo-3-methoxy-2-methylsulfonylphenyl)-(5-cyclopropyl-1,2-oxazol-4-yl)methanone?
The InChIKey is YTUVLJYNKMILDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrNO5S/c1-21-14-11(16)6-5-9(15(14)23(2,19)20)12(18)10-7-17-22-13(10)8-3-4-8/h5-8H,3-4H2,1-2H3.
What are the key properties of (4-bromo-3-methoxy-2-methylsulfonylphenyl)-(5-cyclopropyl-1,2-oxazol-4-yl)methanone?
(4-bromo-3-methoxy-2-methylsulfonylphenyl)-(5-cyclopropyl-1,2-oxazol-4-yl)methanone has a molecular weight of 400.25 g/mol, XLogP of 2.96, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-3-methoxy-2-methylsulfonylphenyl)-(5-cyclopropyl-1,2-oxazol-4-yl)methanone is sourced from PubChem (CID 54526989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).