[1-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]anilino]-1-oxopropan-2-yl] 4-aminobenzoate

C20H20N4O6S — CID 25036468

IUPAC[1-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]anilino]-1-oxopropan-2-yl] 4-aminobenzoate
SMILESCc1cc(NS(=O)(=O)c2ccc(NC(=O)C(C)OC(=O)c3ccc(N)cc3)cc2)no1
InChIInChI=1S/C20H20N4O6S/c1-12-11-18(23-30-12)24-31(27,28)17-9-7-16(8-10-17)22-19(25)13(2)29-20(26)14-3-5-15(21)6-4-14/h3-11,13H,21H2,1-2H3,(H,22,25)(H,23,24)
InChIKeyKBEJZOUXKAVIEB-UHFFFAOYSA-N
MW444.47 g/mol
LogP2.55
Rot. Bonds7

About [1-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]anilino]-1-oxopropan-2-yl] 4-aminobenzoate

[1-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]anilino]-1-oxopropan-2-yl] 4-aminobenzoate (PubChem CID 25036468) has the molecular formula C20H20N4O6S and a molecular weight of 444.47 g/mol. Its IUPAC name is [1-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]anilino]-1-oxopropan-2-yl] 4-aminobenzoate.

Molecular Properties

Compound Name[1-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]anilino]-1-oxopropan-2-yl] 4-aminobenzoate
PubChem CID25036468
Molecular FormulaC20H20N4O6S
Molecular Weight444.47 g/mol
Exact Mass444.11
IUPAC Name[1-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]anilino]-1-oxopropan-2-yl] 4-aminobenzoate
SMILESCc1cc(NS(=O)(=O)c2ccc(NC(=O)C(C)OC(=O)c3ccc(N)cc3)cc2)no1
InChIInChI=1S/C20H20N4O6S/c1-12-11-18(23-30-12)24-31(27,28)17-9-7-16(8-10-17)22-19(25)13(2)29-20(26)14-3-5-15(21)6-4-14/h3-11,13H,21H2,1-2H3,(H,22,25)(H,23,24)
InChIKeyKBEJZOUXKAVIEB-UHFFFAOYSA-N
XLogP2.55
TPSA153.62 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.47
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

[1-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]anilino]-1-oxopropan-2-yl] 4-(1H-imidazol-2-yl)benzoate
CID 25045892
[1-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-1-oxopropan-2-yl] 4-aminobenzoate
CID 25034889
[1-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]anilino]-1-oxopropan-2-yl] 3H-benzimidazole-5-carboxylate
CID 25038089
[1-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]anilino]-1-oxobutan-2-yl] pyridine-4-carboxylate
CID 25049000
[(2R)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 4-acetamidobenzoate
CID 26012027
[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 4-acetamidobenzoate
CID 17483020
(2S)-2-(4-ethylphenoxy)-N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]propanamide
CID 42426801
CID 57350054
CID 57350054
1-N,4-N-bis[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]benzene-1,4-dicarboxamide
CID 5175832
4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]-N-(4-propan-2-ylphenyl)benzamide
CID 109061783
[1-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]anilino]-1-oxopropan-2-yl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate
CID 25034891
3,5-dimethyl-N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]benzamide
CID 17311084

Frequently Asked Questions

What is the IUPAC name of [1-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]anilino]-1-oxopropan-2-yl] 4-aminobenzoate?
The IUPAC name of [1-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]anilino]-1-oxopropan-2-yl] 4-aminobenzoate (CID 25036468) is [1-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]anilino]-1-oxopropan-2-yl] 4-aminobenzoate.
What is the SMILES notation for [1-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]anilino]-1-oxopropan-2-yl] 4-aminobenzoate?
The canonical SMILES for [1-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]anilino]-1-oxopropan-2-yl] 4-aminobenzoate is Cc1cc(NS(=O)(=O)c2ccc(NC(=O)C(C)OC(=O)c3ccc(N)cc3)cc2)no1.
What is the InChIKey of [1-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]anilino]-1-oxopropan-2-yl] 4-aminobenzoate?
The InChIKey is KBEJZOUXKAVIEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O6S/c1-12-11-18(23-30-12)24-31(27,28)17-9-7-16(8-10-17)22-19(25)13(2)29-20(26)14-3-5-15(21)6-4-14/h3-11,13H,21H2,1-2H3,(H,22,25)(H,23,24).
What are the key properties of [1-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]anilino]-1-oxopropan-2-yl] 4-aminobenzoate?
[1-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]anilino]-1-oxopropan-2-yl] 4-aminobenzoate has a molecular weight of 444.47 g/mol, XLogP of 2.55, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]anilino]-1-oxopropan-2-yl] 4-aminobenzoate is sourced from PubChem (CID 25036468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).