2-(N-(4-methylphenyl)sulfonyl-2-propan-2-ylanilino)acetyl chloride

C18H20ClNO3S — CID 50893671

IUPAC2-(N-(4-methylphenyl)sulfonyl-2-propan-2-ylanilino)acetyl chloride
SMILESCc1ccc(S(=O)(=O)N(CC(=O)Cl)c2ccccc2C(C)C)cc1
InChIInChI=1S/C18H20ClNO3S/c1-13(2)16-6-4-5-7-17(16)20(12-18(19)21)24(22,23)15-10-8-14(3)9-11-15/h4-11,13H,12H2,1-3H3
InChIKeyADGPWGZCYXSSFC-UHFFFAOYSA-N
MW365.88 g/mol
LogP4.08
Rot. Bonds6

About 2-(N-(4-methylphenyl)sulfonyl-2-propan-2-ylanilino)acetyl chloride

2-(N-(4-methylphenyl)sulfonyl-2-propan-2-ylanilino)acetyl chloride (PubChem CID 50893671) has the molecular formula C18H20ClNO3S and a molecular weight of 365.88 g/mol. Its IUPAC name is 2-(N-(4-methylphenyl)sulfonyl-2-propan-2-ylanilino)acetyl chloride.

Molecular Properties

Compound Name2-(N-(4-methylphenyl)sulfonyl-2-propan-2-ylanilino)acetyl chloride
PubChem CID50893671
Molecular FormulaC18H20ClNO3S
Molecular Weight365.88 g/mol
Exact Mass365.09
IUPAC Name2-(N-(4-methylphenyl)sulfonyl-2-propan-2-ylanilino)acetyl chloride
SMILESCc1ccc(S(=O)(=O)N(CC(=O)Cl)c2ccccc2C(C)C)cc1
InChIInChI=1S/C18H20ClNO3S/c1-13(2)16-6-4-5-7-17(16)20(12-18(19)21)24(22,23)15-10-8-14(3)9-11-15/h4-11,13H,12H2,1-3H3
InChIKeyADGPWGZCYXSSFC-UHFFFAOYSA-N
XLogP4.08
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.88
LogP ≤ 54.08
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

methyl 2-(N-(4-methylphenyl)sulfonyl-2-propan-2-ylanilino)acetate
CID 50893640
3-(N-(4-methylphenyl)sulfonyl-2-propan-2-ylanilino)propanoic acid
CID 50893700
2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl chloride
CID 50893712
2-(N-(3-nitrophenyl)sulfonyl-2-propan-2-ylanilino)acetyl chloride
CID 50893687
2-(N-(4-chlorophenyl)sulfonyl-2-propan-2-ylanilino)acetamide
CID 50893600
2-(2,3-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl chloride
CID 50892343
2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-(2-propan-2-ylphenyl)acetamide
CID 1210589
4-bromo-N-(2-hydrazinyl-2-oxoethyl)-N-(2-propan-2-ylphenyl)benzenesulfonamide
CID 50893745
2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)-N-(2-propan-2-ylphenyl)acetamide
CID 1210636
2-[N-(benzenesulfonyl)-2,5-dimethylanilino]acetyl chloride
CID 50891647
3-(N-(4-chlorophenyl)sulfonyl-2-propan-2-ylanilino)propanoic acid
CID 50893629
2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 126324563

Frequently Asked Questions

What is the IUPAC name of 2-(N-(4-methylphenyl)sulfonyl-2-propan-2-ylanilino)acetyl chloride?
The IUPAC name of 2-(N-(4-methylphenyl)sulfonyl-2-propan-2-ylanilino)acetyl chloride (CID 50893671) is 2-(N-(4-methylphenyl)sulfonyl-2-propan-2-ylanilino)acetyl chloride.
What is the SMILES notation for 2-(N-(4-methylphenyl)sulfonyl-2-propan-2-ylanilino)acetyl chloride?
The canonical SMILES for 2-(N-(4-methylphenyl)sulfonyl-2-propan-2-ylanilino)acetyl chloride is Cc1ccc(S(=O)(=O)N(CC(=O)Cl)c2ccccc2C(C)C)cc1.
What is the InChIKey of 2-(N-(4-methylphenyl)sulfonyl-2-propan-2-ylanilino)acetyl chloride?
The InChIKey is ADGPWGZCYXSSFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClNO3S/c1-13(2)16-6-4-5-7-17(16)20(12-18(19)21)24(22,23)15-10-8-14(3)9-11-15/h4-11,13H,12H2,1-3H3.
What are the key properties of 2-(N-(4-methylphenyl)sulfonyl-2-propan-2-ylanilino)acetyl chloride?
2-(N-(4-methylphenyl)sulfonyl-2-propan-2-ylanilino)acetyl chloride has a molecular weight of 365.88 g/mol, XLogP of 4.08, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-(4-methylphenyl)sulfonyl-2-propan-2-ylanilino)acetyl chloride is sourced from PubChem (CID 50893671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).