N-[2,3-dibromo-6-(5-cyclopropyl-1,2-oxazole-4-carbonyl)phenyl]-N-ethylmethanesulfonamide

C16H16Br2N2O4S — CID 22621050

IUPACN-[2,3-dibromo-6-(5-cyclopropyl-1,2-oxazole-4-carbonyl)phenyl]-N-ethylmethanesulfonamide
SMILESCCN(c1c(C(=O)c2cnoc2C2CC2)ccc(Br)c1Br)S(C)(=O)=O
InChIInChI=1S/C16H16Br2N2O4S/c1-3-20(25(2,22)23)14-10(6-7-12(17)13(14)18)15(21)11-8-19-24-16(11)9-4-5-9/h6-9H,3-5H2,1-2H3
InChIKeyQXWZHBOHKZBHQY-UHFFFAOYSA-N
MW492.19 g/mol
LogP4.09
Rot. Bonds6

About N-[2,3-dibromo-6-(5-cyclopropyl-1,2-oxazole-4-carbonyl)phenyl]-N-ethylmethanesulfonamide

N-[2,3-dibromo-6-(5-cyclopropyl-1,2-oxazole-4-carbonyl)phenyl]-N-ethylmethanesulfonamide (PubChem CID 22621050) has the molecular formula C16H16Br2N2O4S and a molecular weight of 492.19 g/mol. Its IUPAC name is N-[2,3-dibromo-6-(5-cyclopropyl-1,2-oxazole-4-carbonyl)phenyl]-N-ethylmethanesulfonamide.

Molecular Properties

Compound NameN-[2,3-dibromo-6-(5-cyclopropyl-1,2-oxazole-4-carbonyl)phenyl]-N-ethylmethanesulfonamide
PubChem CID22621050
Molecular FormulaC16H16Br2N2O4S
Molecular Weight492.19 g/mol
Exact Mass489.92
IUPAC NameN-[2,3-dibromo-6-(5-cyclopropyl-1,2-oxazole-4-carbonyl)phenyl]-N-ethylmethanesulfonamide
SMILESCCN(c1c(C(=O)c2cnoc2C2CC2)ccc(Br)c1Br)S(C)(=O)=O
InChIInChI=1S/C16H16Br2N2O4S/c1-3-20(25(2,22)23)14-10(6-7-12(17)13(14)18)15(21)11-8-19-24-16(11)9-4-5-9/h6-9H,3-5H2,1-2H3
InChIKeyQXWZHBOHKZBHQY-UHFFFAOYSA-N
XLogP4.09
TPSA80.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.19
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl N-[2,3-dibromo-6-(5-cyclopropyl-1,2-oxazole-4-carbonyl)phenyl]-N-ethylcarbamate
CID 22621129
N-[5-chloro-2-(5-cyclopropyl-1,2-oxazole-4-carbonyl)phenyl]-N-ethylmethanesulfonamide
CID 22621084
(4-bromo-3-methoxy-2-methylsulfonylphenyl)-(5-cyclopropyl-1,2-oxazol-4-yl)methanone
CID 54526989
methyl N-[6-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-2-fluoro-3-methylsulfonylphenyl]-N-ethylcarbamate
CID 22621186
N-[5-chloro-2-(5-cyclopropyl-1,2-oxazole-4-carbonyl)phenyl]-N-methylmethanesulfonamide
CID 22620945
N-[2-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-5-fluorophenyl]-N-methylmethanesulfonamide
CID 18350520
[4-bromo-3-ethoxy-2-(methylamino)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone
CID 22621193
(4-chloro-2-ethylsulfonylphenyl)-(5-cyclopropyl-1,2-oxazol-4-yl)methanone
CID 54042832
[2-bromo-4-(methylsulfanylmethyl)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone
CID 18950337
(5-cyclopropyl-1,2-oxazol-4-yl)-(2-fluoro-4-methylsulfonylphenyl)methanone
CID 54030727
[3-bromo-6-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-2-fluorophenyl]methanesulfinate
CID 174310300
methyl N-[2-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-6-(fluoromethylsulfonyl)phenyl]-N-ethylcarbamate
CID 23303136

Frequently Asked Questions

What is the IUPAC name of N-[2,3-dibromo-6-(5-cyclopropyl-1,2-oxazole-4-carbonyl)phenyl]-N-ethylmethanesulfonamide?
The IUPAC name of N-[2,3-dibromo-6-(5-cyclopropyl-1,2-oxazole-4-carbonyl)phenyl]-N-ethylmethanesulfonamide (CID 22621050) is N-[2,3-dibromo-6-(5-cyclopropyl-1,2-oxazole-4-carbonyl)phenyl]-N-ethylmethanesulfonamide.
What is the SMILES notation for N-[2,3-dibromo-6-(5-cyclopropyl-1,2-oxazole-4-carbonyl)phenyl]-N-ethylmethanesulfonamide?
The canonical SMILES for N-[2,3-dibromo-6-(5-cyclopropyl-1,2-oxazole-4-carbonyl)phenyl]-N-ethylmethanesulfonamide is CCN(c1c(C(=O)c2cnoc2C2CC2)ccc(Br)c1Br)S(C)(=O)=O.
What is the InChIKey of N-[2,3-dibromo-6-(5-cyclopropyl-1,2-oxazole-4-carbonyl)phenyl]-N-ethylmethanesulfonamide?
The InChIKey is QXWZHBOHKZBHQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Br2N2O4S/c1-3-20(25(2,22)23)14-10(6-7-12(17)13(14)18)15(21)11-8-19-24-16(11)9-4-5-9/h6-9H,3-5H2,1-2H3.
What are the key properties of N-[2,3-dibromo-6-(5-cyclopropyl-1,2-oxazole-4-carbonyl)phenyl]-N-ethylmethanesulfonamide?
N-[2,3-dibromo-6-(5-cyclopropyl-1,2-oxazole-4-carbonyl)phenyl]-N-ethylmethanesulfonamide has a molecular weight of 492.19 g/mol, XLogP of 4.09, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,3-dibromo-6-(5-cyclopropyl-1,2-oxazole-4-carbonyl)phenyl]-N-ethylmethanesulfonamide is sourced from PubChem (CID 22621050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).