2-(4-chloro-N-ethylsulfonyl-3-methylanilino)propanoyl chloride

C12H15Cl2NO3S — CID 50895815

IUPAC2-(4-chloro-N-ethylsulfonyl-3-methylanilino)propanoyl chloride
SMILESCCS(=O)(=O)N(c1ccc(Cl)c(C)c1)C(C)C(=O)Cl
InChIInChI=1S/C12H15Cl2NO3S/c1-4-19(17,18)15(9(3)12(14)16)10-5-6-11(13)8(2)7-10/h5-7,9H,4H2,1-3H3
InChIKeyVHGRBGOWALEUTK-UHFFFAOYSA-N
MW324.23 g/mol
LogP2.96
Rot. Bonds5

About 2-(4-chloro-N-ethylsulfonyl-3-methylanilino)propanoyl chloride

2-(4-chloro-N-ethylsulfonyl-3-methylanilino)propanoyl chloride (PubChem CID 50895815) has the molecular formula C12H15Cl2NO3S and a molecular weight of 324.23 g/mol. Its IUPAC name is 2-(4-chloro-N-ethylsulfonyl-3-methylanilino)propanoyl chloride.

Molecular Properties

Compound Name2-(4-chloro-N-ethylsulfonyl-3-methylanilino)propanoyl chloride
PubChem CID50895815
Molecular FormulaC12H15Cl2NO3S
Molecular Weight324.23 g/mol
Exact Mass323.01
IUPAC Name2-(4-chloro-N-ethylsulfonyl-3-methylanilino)propanoyl chloride
SMILESCCS(=O)(=O)N(c1ccc(Cl)c(C)c1)C(C)C(=O)Cl
InChIInChI=1S/C12H15Cl2NO3S/c1-4-19(17,18)15(9(3)12(14)16)10-5-6-11(13)8(2)7-10/h5-7,9H,4H2,1-3H3
InChIKeyVHGRBGOWALEUTK-UHFFFAOYSA-N
XLogP2.96
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.23
LogP ≤ 52.96
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-(4-chloro-N-(4-fluorophenyl)sulfonyl-3-methylanilino)propanoic acid
CID 50895674
2-(4-chloro-3-methyl-N-(4-methylphenyl)sulfonylanilino)propanoic acid
CID 50895535
2-(4-chloro-N-(3,4-dichlorophenyl)sulfonyl-3-methylanilino)propanoic acid
CID 50895432
2-(4-chloro-N-ethylsulfonylanilino)propanoic acid
CID 50890339
2-(3-chloro-N-ethylsulfonylanilino)propanoic acid
CID 50890299
N-(4-chloro-3-methylphenyl)-N-(2-hydrazinyl-2-oxoethyl)ethanesulfonamide
CID 50895813
2-(3,5-dichloro-N-ethylsulfonylanilino)propanoic acid
CID 50892480
2-(N-(2,5-dichlorophenyl)sulfonyl-4-fluoroanilino)propanoyl chloride
CID 50890674
N-(4-chloro-3-methylphenyl)-N-methylsulfonylmethanesulfonamide;ethane
CID 159446047
2-(N-(3,4-dichlorophenyl)sulfonyl-3-fluoroanilino)propanoyl chloride
CID 50890421
ethyl (2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)propanoate
CID 124550686
2-(N-(3,4-dichlorophenyl)sulfonyl-2-methylanilino)propanoyl chloride
CID 50890031

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-N-ethylsulfonyl-3-methylanilino)propanoyl chloride?
The IUPAC name of 2-(4-chloro-N-ethylsulfonyl-3-methylanilino)propanoyl chloride (CID 50895815) is 2-(4-chloro-N-ethylsulfonyl-3-methylanilino)propanoyl chloride.
What is the SMILES notation for 2-(4-chloro-N-ethylsulfonyl-3-methylanilino)propanoyl chloride?
The canonical SMILES for 2-(4-chloro-N-ethylsulfonyl-3-methylanilino)propanoyl chloride is CCS(=O)(=O)N(c1ccc(Cl)c(C)c1)C(C)C(=O)Cl.
What is the InChIKey of 2-(4-chloro-N-ethylsulfonyl-3-methylanilino)propanoyl chloride?
The InChIKey is VHGRBGOWALEUTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Cl2NO3S/c1-4-19(17,18)15(9(3)12(14)16)10-5-6-11(13)8(2)7-10/h5-7,9H,4H2,1-3H3.
What are the key properties of 2-(4-chloro-N-ethylsulfonyl-3-methylanilino)propanoyl chloride?
2-(4-chloro-N-ethylsulfonyl-3-methylanilino)propanoyl chloride has a molecular weight of 324.23 g/mol, XLogP of 2.96, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-N-ethylsulfonyl-3-methylanilino)propanoyl chloride is sourced from PubChem (CID 50895815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).