ethyl 2-(2-chloro-N-methylsulfonylanilino)propanoate

C12H16ClNO4S — CID 24981328

IUPACethyl 2-(2-chloro-N-methylsulfonylanilino)propanoate
SMILESCCOC(=O)C(C)N(c1ccccc1Cl)S(C)(=O)=O
InChIInChI=1S/C12H16ClNO4S/c1-4-18-12(15)9(2)14(19(3,16)17)11-8-6-5-7-10(11)13/h5-9H,4H2,1-3H3
InChIKeyXXTUZBXJYAKICA-UHFFFAOYSA-N
MW305.78 g/mol
LogP2.06
Rot. Bonds5

About ethyl 2-(2-chloro-N-methylsulfonylanilino)propanoate

ethyl 2-(2-chloro-N-methylsulfonylanilino)propanoate (PubChem CID 24981328) has the molecular formula C12H16ClNO4S and a molecular weight of 305.78 g/mol. Its IUPAC name is ethyl 2-(2-chloro-N-methylsulfonylanilino)propanoate.

Molecular Properties

Compound Nameethyl 2-(2-chloro-N-methylsulfonylanilino)propanoate
PubChem CID24981328
Molecular FormulaC12H16ClNO4S
Molecular Weight305.78 g/mol
Exact Mass305.05
IUPAC Nameethyl 2-(2-chloro-N-methylsulfonylanilino)propanoate
SMILESCCOC(=O)C(C)N(c1ccccc1Cl)S(C)(=O)=O
InChIInChI=1S/C12H16ClNO4S/c1-4-18-12(15)9(2)14(19(3,16)17)11-8-6-5-7-10(11)13/h5-9H,4H2,1-3H3
InChIKeyXXTUZBXJYAKICA-UHFFFAOYSA-N
XLogP2.06
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.78
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2R)-2-(2,5-dichloro-N-methylsulfonylanilino)propanoate
CID 7378362
methyl 2-(2,5-dichloro-N-methylsulfonylanilino)propanoate
CID 2985850
ethyl (2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)propanoate
CID 124550686
(2R)-N-[(2-chlorophenyl)methyl]-2-(2,5-dichloro-N-methylsulfonylanilino)propanamide
CID 99130811
N-[(2-chlorophenyl)methyl]-2-(2,5-dichloro-N-methylsulfonylanilino)propanamide
CID 53281295
ethyl 2-chloro-5-[[(2R)-2-(2,5-dichloro-N-methylsulfonylanilino)propanoyl]amino]benzoate
CID 93486799
(2R)-2-(2,5-dichloro-N-methylsulfonylanilino)-N-[(2-ethoxyphenyl)methyl]propanamide
CID 92675165
(2S)-2-(2,5-dichloro-N-methylsulfonylanilino)-N-[(2R)-pentan-2-yl]propanamide
CID 8991613
ethyl 2-(2,3-dichloro-N-methylsulfonylanilino)acetate
CID 50892384
(2R)-N-benzyl-2-(2,5-dichloro-N-methylsulfonylanilino)propanamide
CID 124561170
3-(2-chloro-N-methylsulfonylanilino)-N-propan-2-ylpropanamide
CID 113143656
(2R)-2-(2,5-dichloro-N-methylsulfonylanilino)-N-(2-ethylsulfanylphenyl)propanamide
CID 94013354

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-chloro-N-methylsulfonylanilino)propanoate?
The IUPAC name of ethyl 2-(2-chloro-N-methylsulfonylanilino)propanoate (CID 24981328) is ethyl 2-(2-chloro-N-methylsulfonylanilino)propanoate.
What is the SMILES notation for ethyl 2-(2-chloro-N-methylsulfonylanilino)propanoate?
The canonical SMILES for ethyl 2-(2-chloro-N-methylsulfonylanilino)propanoate is CCOC(=O)C(C)N(c1ccccc1Cl)S(C)(=O)=O.
What is the InChIKey of ethyl 2-(2-chloro-N-methylsulfonylanilino)propanoate?
The InChIKey is XXTUZBXJYAKICA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO4S/c1-4-18-12(15)9(2)14(19(3,16)17)11-8-6-5-7-10(11)13/h5-9H,4H2,1-3H3.
What are the key properties of ethyl 2-(2-chloro-N-methylsulfonylanilino)propanoate?
ethyl 2-(2-chloro-N-methylsulfonylanilino)propanoate has a molecular weight of 305.78 g/mol, XLogP of 2.06, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-chloro-N-methylsulfonylanilino)propanoate is sourced from PubChem (CID 24981328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).