2-(2,2-dimethylpropanoylamino)-5-methoxybenzenesulfonic acid

C12H17NO5S — CID 121003501

IUPAC2-(2,2-dimethylpropanoylamino)-5-methoxybenzenesulfonic acid
SMILESCOc1ccc(NC(=O)C(C)(C)C)c(S(=O)(=O)O)c1
InChIInChI=1S/C12H17NO5S/c1-12(2,3)11(14)13-9-6-5-8(18-4)7-10(9)19(15,16)17/h5-7H,1-4H3,(H,13,14)(H,15,16,17)
InChIKeyQSERYRHTESIOGF-UHFFFAOYSA-N
MW287.34 g/mol
LogP1.93
Rot. Bonds3

About 2-(2,2-dimethylpropanoylamino)-5-methoxybenzenesulfonic acid

2-(2,2-dimethylpropanoylamino)-5-methoxybenzenesulfonic acid (PubChem CID 121003501) has the molecular formula C12H17NO5S and a molecular weight of 287.34 g/mol. Its IUPAC name is 2-(2,2-dimethylpropanoylamino)-5-methoxybenzenesulfonic acid.

Molecular Properties

Compound Name2-(2,2-dimethylpropanoylamino)-5-methoxybenzenesulfonic acid
PubChem CID121003501
Molecular FormulaC12H17NO5S
Molecular Weight287.34 g/mol
Exact Mass287.08
IUPAC Name2-(2,2-dimethylpropanoylamino)-5-methoxybenzenesulfonic acid
SMILESCOc1ccc(NC(=O)C(C)(C)C)c(S(=O)(=O)O)c1
InChIInChI=1S/C12H17NO5S/c1-12(2,3)11(14)13-9-6-5-8(18-4)7-10(9)19(15,16)17/h5-7H,1-4H3,(H,13,14)(H,15,16,17)
InChIKeyQSERYRHTESIOGF-UHFFFAOYSA-N
XLogP1.93
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-(2,2-dimethylpropanoylamino)-5-methoxybenzenesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2,4-dimethoxyphenyl)-2,2-dimethylpropanamide
CID 3713993
ethyl 2-(2,2-dimethylpentanoylamino)-5-methoxybenzenesulfonate
CID 89322073
2-[2-(2,2-dimethylpropanoylamino)-4-methoxyphenyl]propanoic acid
CID 67638357
N-[2-(difluoromethoxy)-5-methoxyphenyl]-2,2-dimethylpropanamide
CID 64593385
4-methoxy-2-(propanoylamino)benzenesulfonic acid
CID 174562955
2-[2-(dicyanomethylidene)hydrazinyl]-5-methoxybenzenesulfonic acid
CID 169341790
ethyl 2-[2-(2,2-dimethylpropanoylamino)-5-methoxyphenyl]-2,2-difluoroacetate
CID 122211733
N-(2-chloro-4-methoxyphenyl)-2-hydroxy-2-methylpropanamide
CID 115178559
2-[(2-benzyl-2-methoxy-3-oxobutanoyl)amino]-5-methoxybenzenesulfonic acid;methane;3-methoxy-4-phenylbutan-2-one;hydrofluoride
CID 160949495
N-[2-(4-chlorobenzoyl)-5-methoxyphenyl]-2,2-dimethylpropanamide
CID 135058493
N-[2-fluoro-4-[(4-methoxyphenyl)methylsulfanyl]phenyl]-2,2-dimethylpropanamide
CID 18333612
5-methoxy-2-[[(E)-octadec-9-enyl]amino]benzenesulfonic acid
CID 6437235

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylpropanoylamino)-5-methoxybenzenesulfonic acid?
The IUPAC name of 2-(2,2-dimethylpropanoylamino)-5-methoxybenzenesulfonic acid (CID 121003501) is 2-(2,2-dimethylpropanoylamino)-5-methoxybenzenesulfonic acid.
What is the SMILES notation for 2-(2,2-dimethylpropanoylamino)-5-methoxybenzenesulfonic acid?
The canonical SMILES for 2-(2,2-dimethylpropanoylamino)-5-methoxybenzenesulfonic acid is COc1ccc(NC(=O)C(C)(C)C)c(S(=O)(=O)O)c1.
What is the InChIKey of 2-(2,2-dimethylpropanoylamino)-5-methoxybenzenesulfonic acid?
The InChIKey is QSERYRHTESIOGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO5S/c1-12(2,3)11(14)13-9-6-5-8(18-4)7-10(9)19(15,16)17/h5-7H,1-4H3,(H,13,14)(H,15,16,17).
What are the key properties of 2-(2,2-dimethylpropanoylamino)-5-methoxybenzenesulfonic acid?
2-(2,2-dimethylpropanoylamino)-5-methoxybenzenesulfonic acid has a molecular weight of 287.34 g/mol, XLogP of 1.93, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylpropanoylamino)-5-methoxybenzenesulfonic acid is sourced from PubChem (CID 121003501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).