2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl chloride

C12H16ClNO3S — CID 50893712

IUPAC2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl chloride
SMILESCC(C)c1ccccc1N(CC(=O)Cl)S(C)(=O)=O
InChIInChI=1S/C12H16ClNO3S/c1-9(2)10-6-4-5-7-11(10)14(8-12(13)15)18(3,16)17/h4-7,9H,8H2,1-3H3
InChIKeyFFKUAQIAGLCTKE-UHFFFAOYSA-N
MW289.78 g/mol
LogP2.34
Rot. Bonds5

About 2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl chloride

2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl chloride (PubChem CID 50893712) has the molecular formula C12H16ClNO3S and a molecular weight of 289.78 g/mol. Its IUPAC name is 2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl chloride.

Molecular Properties

Compound Name2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl chloride
PubChem CID50893712
Molecular FormulaC12H16ClNO3S
Molecular Weight289.78 g/mol
Exact Mass289.05
IUPAC Name2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl chloride
SMILESCC(C)c1ccccc1N(CC(=O)Cl)S(C)(=O)=O
InChIInChI=1S/C12H16ClNO3S/c1-9(2)10-6-4-5-7-11(10)14(8-12(13)15)18(3,16)17/h4-7,9H,8H2,1-3H3
InChIKeyFFKUAQIAGLCTKE-UHFFFAOYSA-N
XLogP2.34
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.78
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(N-methylsulfonyl-2-propan-2-ylanilino)-N-phenylacetamide
CID 30257747
2-(N-(4-methylphenyl)sulfonyl-2-propan-2-ylanilino)acetyl chloride
CID 50893671
ethyl 2-(N-methylsulfonyl-2-propan-2-ylanilino)acetate
CID 50893699
N-(2,6-dimethylphenyl)-2-(N-methylsulfonyl-2-propan-2-ylanilino)acetamide
CID 30258400
N-(2-methylphenyl)-2-(N-methylsulfonyl-2-propan-2-ylanilino)acetamide
CID 30257850
N-(2,3-dimethylphenyl)-2-(N-methylsulfonyl-2-propan-2-ylanilino)acetamide
CID 30262005
2-(N-(3-nitrophenyl)sulfonyl-2-propan-2-ylanilino)acetyl chloride
CID 50893687
N-(4-iodo-2-methylphenyl)-2-(N-methylsulfonyl-2-propan-2-ylanilino)acetamide
CID 30268575
N-(3-methoxyphenyl)-2-(N-methylsulfonyl-2-propan-2-ylanilino)acetamide
CID 30259702
N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-N-(2-propan-2-ylphenyl)methanesulfonamide
CID 30262751
2-(2-methyl-N-methylsulfonylanilino)-N-(2-propan-2-ylphenyl)acetamide
CID 1317403
N-butan-2-yl-2-[[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]benzamide
CID 43899854

Frequently Asked Questions

What is the IUPAC name of 2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl chloride?
The IUPAC name of 2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl chloride (CID 50893712) is 2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl chloride.
What is the SMILES notation for 2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl chloride?
The canonical SMILES for 2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl chloride is CC(C)c1ccccc1N(CC(=O)Cl)S(C)(=O)=O.
What is the InChIKey of 2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl chloride?
The InChIKey is FFKUAQIAGLCTKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO3S/c1-9(2)10-6-4-5-7-11(10)14(8-12(13)15)18(3,16)17/h4-7,9H,8H2,1-3H3.
What are the key properties of 2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl chloride?
2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl chloride has a molecular weight of 289.78 g/mol, XLogP of 2.34, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl chloride is sourced from PubChem (CID 50893712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).