4-[[[2-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-methoxyanilino]acetyl]amino]methyl]benzoic acid

C22H23N3O7S — CID 20858883

IUPAC4-[[[2-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-methoxyanilino]acetyl]amino]methyl]benzoic acid
SMILESCOc1ccc(N(CC(=O)NCc2ccc(C(=O)O)cc2)S(=O)(=O)c2c(C)noc2C)cc1
InChIInChI=1S/C22H23N3O7S/c1-14-21(15(2)32-24-14)33(29,30)25(18-8-10-19(31-3)11-9-18)13-20(26)23-12-16-4-6-17(7-5-16)22(27)28/h4-11H,12-13H2,1-3H3,(H,23,26)(H,27,28)
InChIKeyPODFDBFOERRIQW-UHFFFAOYSA-N
MW473.51 g/mol
LogP2.51
Rot. Bonds9

About 4-[[[2-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-methoxyanilino]acetyl]amino]methyl]benzoic acid

4-[[[2-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-methoxyanilino]acetyl]amino]methyl]benzoic acid (PubChem CID 20858883) has the molecular formula C22H23N3O7S and a molecular weight of 473.51 g/mol. Its IUPAC name is 4-[[[2-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-methoxyanilino]acetyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[2-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-methoxyanilino]acetyl]amino]methyl]benzoic acid
PubChem CID20858883
Molecular FormulaC22H23N3O7S
Molecular Weight473.51 g/mol
Exact Mass473.13
IUPAC Name4-[[[2-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-methoxyanilino]acetyl]amino]methyl]benzoic acid
SMILESCOc1ccc(N(CC(=O)NCc2ccc(C(=O)O)cc2)S(=O)(=O)c2c(C)noc2C)cc1
InChIInChI=1S/C22H23N3O7S/c1-14-21(15(2)32-24-14)33(29,30)25(18-8-10-19(31-3)11-9-18)13-20(26)23-12-16-4-6-17(7-5-16)22(27)28/h4-11H,12-13H2,1-3H3,(H,23,26)(H,27,28)
InChIKeyPODFDBFOERRIQW-UHFFFAOYSA-N
XLogP2.51
TPSA139.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.51
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[[[2-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-methoxyanilino]acetyl]amino]methyl]benzoic acid with MolForge

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-propan-2-ylanilino]acetamide
CID 5307909
N-butan-2-yl-2-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-ethoxyanilino]acetamide
CID 5308324
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(4-methoxyphenyl)-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 20858866
2-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-methylanilino]acetic acid
CID 3453928
N-(5-chloro-2-ethenoxyphenyl)-2-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-methoxyanilino]acetamide
CID 169197426
2-(4-ethyl-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]acetamide
CID 1318473
2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(4-methoxyphenyl)methyl]acetamide
CID 30272063
2-(N-(4-chlorophenyl)sulfonylanilino)-N-[(4-methoxyphenyl)methyl]acetamide
CID 126033598
2-[N-(dimethylsulfamoyl)anilino]-N-[(4-methoxyphenyl)methyl]acetamide
CID 2976396
2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]-N-[(4-methoxyphenyl)methyl]acetamide
CID 978493
2-[N-(benzenesulfonyl)-4-nitroanilino]-N-[(4-methoxyphenyl)methyl]acetamide
CID 3109573
2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[(4-methoxyphenyl)methyl]acetamide
CID 51343966

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-methoxyanilino]acetyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[2-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-methoxyanilino]acetyl]amino]methyl]benzoic acid (CID 20858883) is 4-[[[2-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-methoxyanilino]acetyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[2-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-methoxyanilino]acetyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[2-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-methoxyanilino]acetyl]amino]methyl]benzoic acid is COc1ccc(N(CC(=O)NCc2ccc(C(=O)O)cc2)S(=O)(=O)c2c(C)noc2C)cc1.
What is the InChIKey of 4-[[[2-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-methoxyanilino]acetyl]amino]methyl]benzoic acid?
The InChIKey is PODFDBFOERRIQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O7S/c1-14-21(15(2)32-24-14)33(29,30)25(18-8-10-19(31-3)11-9-18)13-20(26)23-12-16-4-6-17(7-5-16)22(27)28/h4-11H,12-13H2,1-3H3,(H,23,26)(H,27,28).
What are the key properties of 4-[[[2-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-methoxyanilino]acetyl]amino]methyl]benzoic acid?
4-[[[2-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-methoxyanilino]acetyl]amino]methyl]benzoic acid has a molecular weight of 473.51 g/mol, XLogP of 2.51, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-methoxyanilino]acetyl]amino]methyl]benzoic acid is sourced from PubChem (CID 20858883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).