3-(2-bromo-4,5-dimethoxyphenyl)-N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]propanamide

C21H22BrN3O6S — CID 1406358

IUPAC3-(2-bromo-4,5-dimethoxyphenyl)-N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]propanamide
SMILESCOc1cc(Br)c(CCC(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)on3)cc2)cc1OC
InChIInChI=1S/C21H22BrN3O6S/c1-13-10-20(24-31-13)25-32(27,28)16-7-5-15(6-8-16)23-21(26)9-4-14-11-18(29-2)19(30-3)12-17(14)22/h5-8,10-12H,4,9H2,1-3H3,(H,23,26)(H,24,25)
InChIKeyBDUKFFMHVIZOEX-UHFFFAOYSA-N
MW524.39 g/mol
LogP4.13
Rot. Bonds9

About 3-(2-bromo-4,5-dimethoxyphenyl)-N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]propanamide

3-(2-bromo-4,5-dimethoxyphenyl)-N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]propanamide (PubChem CID 1406358) has the molecular formula C21H22BrN3O6S and a molecular weight of 524.39 g/mol. Its IUPAC name is 3-(2-bromo-4,5-dimethoxyphenyl)-N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]propanamide.

Molecular Properties

Compound Name3-(2-bromo-4,5-dimethoxyphenyl)-N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]propanamide
PubChem CID1406358
Molecular FormulaC21H22BrN3O6S
Molecular Weight524.39 g/mol
Exact Mass523.04
IUPAC Name3-(2-bromo-4,5-dimethoxyphenyl)-N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]propanamide
SMILESCOc1cc(Br)c(CCC(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)on3)cc2)cc1OC
InChIInChI=1S/C21H22BrN3O6S/c1-13-10-20(24-31-13)25-32(27,28)16-7-5-15(6-8-16)23-21(26)9-4-14-11-18(29-2)19(30-3)12-17(14)22/h5-8,10-12H,4,9H2,1-3H3,(H,23,26)(H,24,25)
InChIKeyBDUKFFMHVIZOEX-UHFFFAOYSA-N
XLogP4.13
TPSA119.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.39
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]butanamide
CID 697515
2-methoxyethyl 4-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]anilino]-4-oxobutanoate
CID 17339082
3-(2-bromo-4,5-dimethoxyphenyl)-N-(4-methylphenyl)propanamide
CID 1406214
3-(2-bromo-4,5-dimethoxyphenyl)-N-(4-methoxyphenyl)propanamide
CID 1406231
N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]decanamide
CID 19578382
2,6-dimethoxy-N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]benzamide
CID 1181025
5-bromo-2-methoxy-N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]benzamide
CID 17094246
3-cyclohexylsulfanyl-N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]propanamide
CID 25049673
3-(2,5-dimethylphenoxy)-N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]propanamide
CID 2431427
methyl 4-[3-(2-bromo-4,5-dimethoxyphenyl)propanoylamino]benzoate
CID 1406242
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]acetamide
CID 2130230
3-(2-bromo-4,5-dimethoxyphenyl)-N-(4-nitrophenyl)propanamide
CID 19236734

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-4,5-dimethoxyphenyl)-N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]propanamide?
The IUPAC name of 3-(2-bromo-4,5-dimethoxyphenyl)-N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]propanamide (CID 1406358) is 3-(2-bromo-4,5-dimethoxyphenyl)-N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]propanamide.
What is the SMILES notation for 3-(2-bromo-4,5-dimethoxyphenyl)-N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]propanamide?
The canonical SMILES for 3-(2-bromo-4,5-dimethoxyphenyl)-N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]propanamide is COc1cc(Br)c(CCC(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)on3)cc2)cc1OC.
What is the InChIKey of 3-(2-bromo-4,5-dimethoxyphenyl)-N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]propanamide?
The InChIKey is BDUKFFMHVIZOEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrN3O6S/c1-13-10-20(24-31-13)25-32(27,28)16-7-5-15(6-8-16)23-21(26)9-4-14-11-18(29-2)19(30-3)12-17(14)22/h5-8,10-12H,4,9H2,1-3H3,(H,23,26)(H,24,25).
What are the key properties of 3-(2-bromo-4,5-dimethoxyphenyl)-N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]propanamide?
3-(2-bromo-4,5-dimethoxyphenyl)-N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]propanamide has a molecular weight of 524.39 g/mol, XLogP of 4.13, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-4,5-dimethoxyphenyl)-N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]propanamide is sourced from PubChem (CID 1406358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).