2-(4-ethylsulfonyl-N-methylanilino)propanoic acid

C12H17NO4S — CID 62637934

IUPAC2-(4-ethylsulfonyl-N-methylanilino)propanoic acid
SMILESCCS(=O)(=O)c1ccc(N(C)C(C)C(=O)O)cc1
InChIInChI=1S/C12H17NO4S/c1-4-18(16,17)11-7-5-10(6-8-11)13(3)9(2)12(14)15/h5-9H,4H2,1-3H3,(H,14,15)
InChIKeyKXXVSZYHFTUYOV-UHFFFAOYSA-N
MW271.34 g/mol
LogP1.39
Rot. Bonds5

About 2-(4-ethylsulfonyl-N-methylanilino)propanoic acid

2-(4-ethylsulfonyl-N-methylanilino)propanoic acid (PubChem CID 62637934) has the molecular formula C12H17NO4S and a molecular weight of 271.34 g/mol. Its IUPAC name is 2-(4-ethylsulfonyl-N-methylanilino)propanoic acid.

Molecular Properties

Compound Name2-(4-ethylsulfonyl-N-methylanilino)propanoic acid
PubChem CID62637934
Molecular FormulaC12H17NO4S
Molecular Weight271.34 g/mol
Exact Mass271.09
IUPAC Name2-(4-ethylsulfonyl-N-methylanilino)propanoic acid
SMILESCCS(=O)(=O)c1ccc(N(C)C(C)C(=O)O)cc1
InChIInChI=1S/C12H17NO4S/c1-4-18(16,17)11-7-5-10(6-8-11)13(3)9(2)12(14)15/h5-9H,4H2,1-3H3,(H,14,15)
InChIKeyKXXVSZYHFTUYOV-UHFFFAOYSA-N
XLogP1.39
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[N-methyl-4-(trifluoromethylsulfonyl)anilino]propanoic acid
CID 62638656
2-(4-ethylsulfanyl-N-methylanilino)propanoic acid
CID 117041875
(2R)-2-(4-bromo-N-methylanilino)propanoic acid
CID 100519053
1-(4-ethylsulfonyl-N-methylanilino)propan-2-one
CID 115234607
2-(4-cyano-N-methylanilino)propanoic acid
CID 62638661
4-(4-ethylsulfonyl-N-methylanilino)butanoic acid
CID 43453320
4-ethylsulfonyl-N-methylbenzohydrazide
CID 116845651
4-(4-ethylsulfonyl-N-methylanilino)butan-2-one
CID 115235556
1-cyano-N-(4-ethylsulfonylphenyl)-N-methylformamide
CID 115172048
(2R)-2-(4-ethylsulfonylanilino)-3-methylbutanoic acid
CID 94161069
2-[2-(4-bromophenyl)sulfonylethyl-methylamino]propanoic acid
CID 55096547
1-(4-ethylsulfonyl-N-methylanilino)-3-methoxypropan-2-ol
CID 54999146

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylsulfonyl-N-methylanilino)propanoic acid?
The IUPAC name of 2-(4-ethylsulfonyl-N-methylanilino)propanoic acid (CID 62637934) is 2-(4-ethylsulfonyl-N-methylanilino)propanoic acid.
What is the SMILES notation for 2-(4-ethylsulfonyl-N-methylanilino)propanoic acid?
The canonical SMILES for 2-(4-ethylsulfonyl-N-methylanilino)propanoic acid is CCS(=O)(=O)c1ccc(N(C)C(C)C(=O)O)cc1.
What is the InChIKey of 2-(4-ethylsulfonyl-N-methylanilino)propanoic acid?
The InChIKey is KXXVSZYHFTUYOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4S/c1-4-18(16,17)11-7-5-10(6-8-11)13(3)9(2)12(14)15/h5-9H,4H2,1-3H3,(H,14,15).
What are the key properties of 2-(4-ethylsulfonyl-N-methylanilino)propanoic acid?
2-(4-ethylsulfonyl-N-methylanilino)propanoic acid has a molecular weight of 271.34 g/mol, XLogP of 1.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylsulfonyl-N-methylanilino)propanoic acid is sourced from PubChem (CID 62637934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).