2-[N-(benzenesulfonyl)-2,5-dimethylanilino]acetyl chloride

C16H16ClNO3S — CID 50891647

IUPAC2-[N-(benzenesulfonyl)-2,5-dimethylanilino]acetyl chloride
SMILESCc1ccc(C)c(N(CC(=O)Cl)S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C16H16ClNO3S/c1-12-8-9-13(2)15(10-12)18(11-16(17)19)22(20,21)14-6-4-3-5-7-14/h3-10H,11H2,1-2H3
InChIKeyAKUOHMKOPZHFTO-UHFFFAOYSA-N
MW337.83 g/mol
LogP3.26
Rot. Bonds5

About 2-[N-(benzenesulfonyl)-2,5-dimethylanilino]acetyl chloride

2-[N-(benzenesulfonyl)-2,5-dimethylanilino]acetyl chloride (PubChem CID 50891647) has the molecular formula C16H16ClNO3S and a molecular weight of 337.83 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-2,5-dimethylanilino]acetyl chloride.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-2,5-dimethylanilino]acetyl chloride
PubChem CID50891647
Molecular FormulaC16H16ClNO3S
Molecular Weight337.83 g/mol
Exact Mass337.05
IUPAC Name2-[N-(benzenesulfonyl)-2,5-dimethylanilino]acetyl chloride
SMILESCc1ccc(C)c(N(CC(=O)Cl)S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C16H16ClNO3S/c1-12-8-9-13(2)15(10-12)18(11-16(17)19)22(20,21)14-6-4-3-5-7-14/h3-10H,11H2,1-2H3
InChIKeyAKUOHMKOPZHFTO-UHFFFAOYSA-N
XLogP3.26
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.83
LogP ≤ 53.26
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-(4-fluorophenyl)sulfonyl-2,5-dimethylanilino)acetyl chloride
CID 50891718
2-[N-(benzenesulfonyl)-2,5-dimethylanilino]-N-(3-methylphenyl)acetamide
CID 1372321
2-[N-(benzenesulfonyl)-2,5-dimethylanilino]-N-(4-phenylphenyl)acetamide
CID 30173912
2-[N-(benzenesulfonyl)-2,5-dimethylanilino]-N-(2,4-dimethylpentan-3-yl)acetamide
CID 2283139
2-[N-(benzenesulfonyl)-2,5-dimethylanilino]-N-(2-phenylphenyl)acetamide
CID 126130122
2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetic acid
CID 872896
2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N,N-dimethylacetamide
CID 1095213
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(2,5-dimethylphenyl)benzenesulfonamide
CID 51343226
2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetate
CID 7454068
2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-(1-phenylethyl)acetamide
CID 2890127
2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-methylacetamide
CID 846688
2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-(3-methylphenyl)acetamide
CID 30170588

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-2,5-dimethylanilino]acetyl chloride?
The IUPAC name of 2-[N-(benzenesulfonyl)-2,5-dimethylanilino]acetyl chloride (CID 50891647) is 2-[N-(benzenesulfonyl)-2,5-dimethylanilino]acetyl chloride.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-2,5-dimethylanilino]acetyl chloride?
The canonical SMILES for 2-[N-(benzenesulfonyl)-2,5-dimethylanilino]acetyl chloride is Cc1ccc(C)c(N(CC(=O)Cl)S(=O)(=O)c2ccccc2)c1.
What is the InChIKey of 2-[N-(benzenesulfonyl)-2,5-dimethylanilino]acetyl chloride?
The InChIKey is AKUOHMKOPZHFTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO3S/c1-12-8-9-13(2)15(10-12)18(11-16(17)19)22(20,21)14-6-4-3-5-7-14/h3-10H,11H2,1-2H3.
What are the key properties of 2-[N-(benzenesulfonyl)-2,5-dimethylanilino]acetyl chloride?
2-[N-(benzenesulfonyl)-2,5-dimethylanilino]acetyl chloride has a molecular weight of 337.83 g/mol, XLogP of 3.26, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-2,5-dimethylanilino]acetyl chloride is sourced from PubChem (CID 50891647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).