[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 4-[(4-bromophenyl)sulfonylamino]benzoate

C19H16BrN3O6S — CID 42978921

IUPAC[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 4-[(4-bromophenyl)sulfonylamino]benzoate
SMILESCc1cc(NC(=O)COC(=O)c2ccc(NS(=O)(=O)c3ccc(Br)cc3)cc2)no1
InChIInChI=1S/C19H16BrN3O6S/c1-12-10-17(22-29-12)21-18(24)11-28-19(25)13-2-6-15(7-3-13)23-30(26,27)16-8-4-14(20)5-9-16/h2-10,23H,11H2,1H3,(H,21,22,24)
InChIKeyKGMFRSHRJAFRSP-UHFFFAOYSA-N
MW494.32 g/mol
LogP3.34
Rot. Bonds7

About [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 4-[(4-bromophenyl)sulfonylamino]benzoate

[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 4-[(4-bromophenyl)sulfonylamino]benzoate (PubChem CID 42978921) has the molecular formula C19H16BrN3O6S and a molecular weight of 494.32 g/mol. Its IUPAC name is [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 4-[(4-bromophenyl)sulfonylamino]benzoate.

Molecular Properties

Compound Name[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 4-[(4-bromophenyl)sulfonylamino]benzoate
PubChem CID42978921
Molecular FormulaC19H16BrN3O6S
Molecular Weight494.32 g/mol
Exact Mass492.99
IUPAC Name[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 4-[(4-bromophenyl)sulfonylamino]benzoate
SMILESCc1cc(NC(=O)COC(=O)c2ccc(NS(=O)(=O)c3ccc(Br)cc3)cc2)no1
InChIInChI=1S/C19H16BrN3O6S/c1-12-10-17(22-29-12)21-18(24)11-28-19(25)13-2-6-15(7-3-13)23-30(26,27)16-8-4-14(20)5-9-16/h2-10,23H,11H2,1H3,(H,21,22,24)
InChIKeyKGMFRSHRJAFRSP-UHFFFAOYSA-N
XLogP3.34
TPSA127.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.32
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 4-[(4-bromophenyl)sulfonylamino]benzoate with MolForge

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Related Compounds

[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 4-[[(2R)-butan-2-yl]sulfamoyl]benzoate
CID 7828201
[2-(ethoxycarbonylamino)-2-oxoethyl] 4-[(4-bromophenyl)sulfonylamino]benzoate
CID 30515965
(3-methyl-1,2-oxazol-5-yl)methyl 4-[(4-bromophenyl)sulfonylamino]benzoate
CID 35513152
[2-(1,2-oxazol-3-ylamino)-2-oxoethyl] 4-[(4-methylphenyl)sulfamoyl]benzoate
CID 16595727
[2-(4-methoxyphenyl)-2-oxoethyl] 4-[(4-bromophenyl)sulfonylamino]benzoate
CID 2401848
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 4-[methyl(phenyl)sulfamoyl]benzoate
CID 16533371
4-bromo-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide
CID 670321
[2-(4-bromoanilino)-2-oxoethyl] 4-(tert-butylsulfamoyl)benzoate
CID 31656164
(E)-4-[4-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethoxy]carbonylanilino]-4-oxobut-2-enoic acid
CID 19059172
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 4-(4-acetyloxyphenyl)benzoate
CID 2544848
1-N,4-N-bis[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]benzene-1,4-dicarboxamide
CID 5175832
[2-(methylamino)-2-oxoethyl] 4-[(4-acetylphenyl)sulfonylamino]benzoate
CID 7741002

Frequently Asked Questions

What is the IUPAC name of [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 4-[(4-bromophenyl)sulfonylamino]benzoate?
The IUPAC name of [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 4-[(4-bromophenyl)sulfonylamino]benzoate (CID 42978921) is [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 4-[(4-bromophenyl)sulfonylamino]benzoate.
What is the SMILES notation for [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 4-[(4-bromophenyl)sulfonylamino]benzoate?
The canonical SMILES for [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 4-[(4-bromophenyl)sulfonylamino]benzoate is Cc1cc(NC(=O)COC(=O)c2ccc(NS(=O)(=O)c3ccc(Br)cc3)cc2)no1.
What is the InChIKey of [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 4-[(4-bromophenyl)sulfonylamino]benzoate?
The InChIKey is KGMFRSHRJAFRSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrN3O6S/c1-12-10-17(22-29-12)21-18(24)11-28-19(25)13-2-6-15(7-3-13)23-30(26,27)16-8-4-14(20)5-9-16/h2-10,23H,11H2,1H3,(H,21,22,24).
What are the key properties of [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 4-[(4-bromophenyl)sulfonylamino]benzoate?
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 4-[(4-bromophenyl)sulfonylamino]benzoate has a molecular weight of 494.32 g/mol, XLogP of 3.34, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 4-[(4-bromophenyl)sulfonylamino]benzoate is sourced from PubChem (CID 42978921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).