2-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-methylanilino]acetic acid

C14H16N2O5S — CID 3453928

IUPAC2-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-methylanilino]acetic acid
SMILESCc1ccc(N(CC(=O)O)S(=O)(=O)c2c(C)noc2C)cc1
InChIInChI=1S/C14H16N2O5S/c1-9-4-6-12(7-5-9)16(8-13(17)18)22(19,20)14-10(2)15-21-11(14)3/h4-7H,8H2,1-3H3,(H,17,18)
InChIKeyHWBGHEJOOVDTEH-UHFFFAOYSA-N
MW324.36 g/mol
LogP1.88
Rot. Bonds5

About 2-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-methylanilino]acetic acid

2-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-methylanilino]acetic acid (PubChem CID 3453928) has the molecular formula C14H16N2O5S and a molecular weight of 324.36 g/mol. Its IUPAC name is 2-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-methylanilino]acetic acid.

Molecular Properties

Compound Name2-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-methylanilino]acetic acid
PubChem CID3453928
Molecular FormulaC14H16N2O5S
Molecular Weight324.36 g/mol
Exact Mass324.08
IUPAC Name2-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-methylanilino]acetic acid
SMILESCc1ccc(N(CC(=O)O)S(=O)(=O)c2c(C)noc2C)cc1
InChIInChI=1S/C14H16N2O5S/c1-9-4-6-12(7-5-9)16(8-13(17)18)22(19,20)14-10(2)15-21-11(14)3/h4-7H,8H2,1-3H3,(H,17,18)
InChIKeyHWBGHEJOOVDTEH-UHFFFAOYSA-N
XLogP1.88
TPSA100.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.36
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-methyl-N-(1,3,5-trimethylpyrazol-4-yl)sulfonylanilino)acetic acid
CID 126459099
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-methylanilino]acetamide
CID 3245223
N-(4-aminophenyl)-3,5-dimethyl-N-propyl-1,2-oxazole-4-sulfonamide
CID 63233772
N-butan-2-yl-2-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-ethoxyanilino]acetamide
CID 5308324
4-[[[2-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-methoxyanilino]acetyl]amino]methyl]benzoic acid
CID 20858883
N-benzyl-N-(4-methoxyphenyl)-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 3682989
N-cycloheptyl-2-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-propan-2-ylanilino]acetamide
CID 20858922
2-(N-(4-tert-butylphenyl)sulfonyl-4-methylanilino)acetic acid
CID 58978369
2-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-propan-2-ylanilino]-N-[(1R,2R)-2-methylcyclohexyl]acetamide
CID 124772270
N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-(3,5-dimethylphenyl)-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 5308132
N-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl-methylamino]ethyl]-4-methylbenzamide
CID 110636092
2-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-propan-2-ylanilino]-N-(3-ethylphenyl)acetamide
CID 20858939

Frequently Asked Questions

What is the IUPAC name of 2-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-methylanilino]acetic acid?
The IUPAC name of 2-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-methylanilino]acetic acid (CID 3453928) is 2-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-methylanilino]acetic acid.
What is the SMILES notation for 2-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-methylanilino]acetic acid?
The canonical SMILES for 2-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-methylanilino]acetic acid is Cc1ccc(N(CC(=O)O)S(=O)(=O)c2c(C)noc2C)cc1.
What is the InChIKey of 2-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-methylanilino]acetic acid?
The InChIKey is HWBGHEJOOVDTEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O5S/c1-9-4-6-12(7-5-9)16(8-13(17)18)22(19,20)14-10(2)15-21-11(14)3/h4-7H,8H2,1-3H3,(H,17,18).
What are the key properties of 2-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-methylanilino]acetic acid?
2-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-methylanilino]acetic acid has a molecular weight of 324.36 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-methylanilino]acetic acid is sourced from PubChem (CID 3453928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).