2-(4-chloro-N-ethylsulfonylanilino)propanoic acid

C11H14ClNO4S — CID 50890339

IUPAC2-(4-chloro-N-ethylsulfonylanilino)propanoic acid
SMILESCCS(=O)(=O)N(c1ccc(Cl)cc1)C(C)C(=O)O
InChIInChI=1S/C11H14ClNO4S/c1-3-18(16,17)13(8(2)11(14)15)10-6-4-9(12)5-7-10/h4-8H,3H2,1-2H3,(H,14,15)
InChIKeyHSZGKECUDDFBHA-UHFFFAOYSA-N
MW291.76 g/mol
LogP1.97
Rot. Bonds5

About 2-(4-chloro-N-ethylsulfonylanilino)propanoic acid

2-(4-chloro-N-ethylsulfonylanilino)propanoic acid (PubChem CID 50890339) has the molecular formula C11H14ClNO4S and a molecular weight of 291.76 g/mol. Its IUPAC name is 2-(4-chloro-N-ethylsulfonylanilino)propanoic acid.

Molecular Properties

Compound Name2-(4-chloro-N-ethylsulfonylanilino)propanoic acid
PubChem CID50890339
Molecular FormulaC11H14ClNO4S
Molecular Weight291.76 g/mol
Exact Mass291.03
IUPAC Name2-(4-chloro-N-ethylsulfonylanilino)propanoic acid
SMILESCCS(=O)(=O)N(c1ccc(Cl)cc1)C(C)C(=O)O
InChIInChI=1S/C11H14ClNO4S/c1-3-18(16,17)13(8(2)11(14)15)10-6-4-9(12)5-7-10/h4-8H,3H2,1-2H3,(H,14,15)
InChIKeyHSZGKECUDDFBHA-UHFFFAOYSA-N
XLogP1.97
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.76
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3,5-dichloro-N-ethylsulfonylanilino)propanoic acid
CID 50892480
2-(N-ethylsulfonyl-4-iodoanilino)propanoic acid
CID 50891133
2-(3-chloro-N-ethylsulfonylanilino)propanoic acid
CID 50890299
2-(4-chloro-N-(4-fluorophenyl)sulfonylanilino)propanoic acid
CID 50890267
2-(N-(4-chlorophenyl)sulfonyl-4-iodoanilino)propanoic acid
CID 50891110
(2R)-N-butyl-2-(4-chloro-N-methylsulfonylanilino)propanamide
CID 126415319
(2R)-2-(4-fluoro-N-methylsulfonylanilino)propanoic acid
CID 7378453
2-(N-(4-chlorophenyl)sulfonyl-2,6-diethylanilino)propanoic acid
CID 50895805
(2S)-2-(4-chloro-N-methylsulfonylanilino)-N-[(2S)-pentan-2-yl]propanamide
CID 126414989
3-[N-(1-carboxyethyl)-4-chloroanilino]-2-methylpropanoic acid
CID 82317255
2-(4-chloro-N-ethylsulfonyl-3-methylanilino)propanoyl chloride
CID 50895815
2-[(4-chlorophenyl)sulfonyl-naphthalen-2-ylamino]propanoic acid
CID 50894055

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-N-ethylsulfonylanilino)propanoic acid?
The IUPAC name of 2-(4-chloro-N-ethylsulfonylanilino)propanoic acid (CID 50890339) is 2-(4-chloro-N-ethylsulfonylanilino)propanoic acid.
What is the SMILES notation for 2-(4-chloro-N-ethylsulfonylanilino)propanoic acid?
The canonical SMILES for 2-(4-chloro-N-ethylsulfonylanilino)propanoic acid is CCS(=O)(=O)N(c1ccc(Cl)cc1)C(C)C(=O)O.
What is the InChIKey of 2-(4-chloro-N-ethylsulfonylanilino)propanoic acid?
The InChIKey is HSZGKECUDDFBHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO4S/c1-3-18(16,17)13(8(2)11(14)15)10-6-4-9(12)5-7-10/h4-8H,3H2,1-2H3,(H,14,15).
What are the key properties of 2-(4-chloro-N-ethylsulfonylanilino)propanoic acid?
2-(4-chloro-N-ethylsulfonylanilino)propanoic acid has a molecular weight of 291.76 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-N-ethylsulfonylanilino)propanoic acid is sourced from PubChem (CID 50890339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).