2-oxo-2-(4-propan-2-ylsulfonylanilino)acetic acid

C11H13NO5S — CID 82502013

IUPAC2-oxo-2-(4-propan-2-ylsulfonylanilino)acetic acid
SMILESCC(C)S(=O)(=O)c1ccc(NC(=O)C(=O)O)cc1
InChIInChI=1S/C11H13NO5S/c1-7(2)18(16,17)9-5-3-8(4-6-9)12-10(13)11(14)15/h3-7H,1-2H3,(H,12,13)(H,14,15)
InChIKeyZJRKNZIMZZNHMD-UHFFFAOYSA-N
MW271.29 g/mol
LogP0.89
Rot. Bonds3

About 2-oxo-2-(4-propan-2-ylsulfonylanilino)acetic acid

2-oxo-2-(4-propan-2-ylsulfonylanilino)acetic acid (PubChem CID 82502013) has the molecular formula C11H13NO5S and a molecular weight of 271.29 g/mol. Its IUPAC name is 2-oxo-2-(4-propan-2-ylsulfonylanilino)acetic acid.

Molecular Properties

Compound Name2-oxo-2-(4-propan-2-ylsulfonylanilino)acetic acid
PubChem CID82502013
Molecular FormulaC11H13NO5S
Molecular Weight271.29 g/mol
Exact Mass271.05
IUPAC Name2-oxo-2-(4-propan-2-ylsulfonylanilino)acetic acid
SMILESCC(C)S(=O)(=O)c1ccc(NC(=O)C(=O)O)cc1
InChIInChI=1S/C11H13NO5S/c1-7(2)18(16,17)9-5-3-8(4-6-9)12-10(13)11(14)15/h3-7H,1-2H3,(H,12,13)(H,14,15)
InChIKeyZJRKNZIMZZNHMD-UHFFFAOYSA-N
XLogP0.89
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.29
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-phenyl-4-propan-2-ylsulfonylbenzamide
CID 41148668
2-(methylamino)-N-(4-propan-2-ylsulfonylphenyl)acetamide
CID 96678961
N-(4-methylphenyl)-4-propan-2-ylsulfonylbenzamide
CID 41148675
N-(4-acetylphenyl)-4-propan-2-ylsulfonylbenzamide
CID 41148685
ethyl N-(4-propan-2-ylsulfonylphenyl)carbamate
CID 110778736
N-(4-propan-2-ylsulfonylphenyl)pentanamide
CID 110778701
N-(4-propan-2-ylsulfonylphenyl)cyclobutanecarboxamide
CID 110778740
2-cyano-N-(4-propan-2-ylsulfonylphenyl)acetamide
CID 115172909
3-[4-[[2-(4-propan-2-ylsulfonylphenyl)acetyl]amino]phenyl]propanoic acid
CID 120528412
N-(4-bromophenyl)-2-(4-propan-2-ylsulfonylphenyl)acetamide
CID 16838362
3-[4-[(4-propan-2-ylsulfonylbenzoyl)amino]phenyl]propanoic acid
CID 119252260
3,4-difluoro-N-(4-propan-2-ylsulfonylphenyl)benzamide
CID 110778734

Frequently Asked Questions

What is the IUPAC name of 2-oxo-2-(4-propan-2-ylsulfonylanilino)acetic acid?
The IUPAC name of 2-oxo-2-(4-propan-2-ylsulfonylanilino)acetic acid (CID 82502013) is 2-oxo-2-(4-propan-2-ylsulfonylanilino)acetic acid.
What is the SMILES notation for 2-oxo-2-(4-propan-2-ylsulfonylanilino)acetic acid?
The canonical SMILES for 2-oxo-2-(4-propan-2-ylsulfonylanilino)acetic acid is CC(C)S(=O)(=O)c1ccc(NC(=O)C(=O)O)cc1.
What is the InChIKey of 2-oxo-2-(4-propan-2-ylsulfonylanilino)acetic acid?
The InChIKey is ZJRKNZIMZZNHMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO5S/c1-7(2)18(16,17)9-5-3-8(4-6-9)12-10(13)11(14)15/h3-7H,1-2H3,(H,12,13)(H,14,15).
What are the key properties of 2-oxo-2-(4-propan-2-ylsulfonylanilino)acetic acid?
2-oxo-2-(4-propan-2-ylsulfonylanilino)acetic acid has a molecular weight of 271.29 g/mol, XLogP of 0.89, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-2-(4-propan-2-ylsulfonylanilino)acetic acid is sourced from PubChem (CID 82502013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).