2,5-dibromo-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-methylbenzenesulfonamide

C13H14Br2N2O3S — CID 80711931

IUPAC2,5-dibromo-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-methylbenzenesulfonamide
SMILESCc1cc(Br)c(S(=O)(=O)NCc2c(C)noc2C)cc1Br
InChIInChI=1S/C13H14Br2N2O3S/c1-7-4-12(15)13(5-11(7)14)21(18,19)16-6-10-8(2)17-20-9(10)3/h4-5,16H,6H2,1-3H3
InChIKeyGDGLGLYSGYMXQR-UHFFFAOYSA-N
MW438.14 g/mol
LogP3.60
Rot. Bonds4

About 2,5-dibromo-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-methylbenzenesulfonamide

2,5-dibromo-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-methylbenzenesulfonamide (PubChem CID 80711931) has the molecular formula C13H14Br2N2O3S and a molecular weight of 438.14 g/mol. Its IUPAC name is 2,5-dibromo-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name2,5-dibromo-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-methylbenzenesulfonamide
PubChem CID80711931
Molecular FormulaC13H14Br2N2O3S
Molecular Weight438.14 g/mol
Exact Mass435.91
IUPAC Name2,5-dibromo-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-methylbenzenesulfonamide
SMILESCc1cc(Br)c(S(=O)(=O)NCc2c(C)noc2C)cc1Br
InChIInChI=1S/C13H14Br2N2O3S/c1-7-4-12(15)13(5-11(7)14)21(18,19)16-6-10-8(2)17-20-9(10)3/h4-5,16H,6H2,1-3H3
InChIKeyGDGLGLYSGYMXQR-UHFFFAOYSA-N
XLogP3.60
TPSA72.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.14
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-methylbenzenesulfonamide
CID 79238145
5-bromo-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyridine-3-sulfonamide
CID 78980153
2-bromo-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-(hydroxymethyl)furan-3-sulfonamide
CID 79237854
3-amino-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2,5-dimethylbenzenesulfonamide
CID 79884887
4-amino-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2,6-difluorobenzenesulfonamide
CID 79223521
1-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(methylsulfonimidoyl)methanamine
CID 164644358
2,5-dibromo-4-methyl-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]benzenesulfonamide
CID 103768332
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-(methylamino)pyridine-3-sulfonamide
CID 79238403
2,5-dibromo-4-methyl-N-[(2-methylcyclopropyl)methyl]benzenesulfonamide
CID 113464097
2,5-dibromo-4-methyl-N-(pyridazin-3-ylmethyl)benzenesulfonamide
CID 106833668
N-(2-aminoethyl)-2,5-dibromo-4-methylbenzenesulfonamide;hydrochloride
CID 119960307
2,5-dibromo-N-(6-chlorohexyl)-4-methylbenzenesulfonamide
CID 107849088

Frequently Asked Questions

What is the IUPAC name of 2,5-dibromo-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-methylbenzenesulfonamide?
The IUPAC name of 2,5-dibromo-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-methylbenzenesulfonamide (CID 80711931) is 2,5-dibromo-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for 2,5-dibromo-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-methylbenzenesulfonamide?
The canonical SMILES for 2,5-dibromo-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-methylbenzenesulfonamide is Cc1cc(Br)c(S(=O)(=O)NCc2c(C)noc2C)cc1Br.
What is the InChIKey of 2,5-dibromo-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-methylbenzenesulfonamide?
The InChIKey is GDGLGLYSGYMXQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Br2N2O3S/c1-7-4-12(15)13(5-11(7)14)21(18,19)16-6-10-8(2)17-20-9(10)3/h4-5,16H,6H2,1-3H3.
What are the key properties of 2,5-dibromo-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-methylbenzenesulfonamide?
2,5-dibromo-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-methylbenzenesulfonamide has a molecular weight of 438.14 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dibromo-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 80711931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).