2-[(4-ethylsulfonylphenyl)methyl-methylamino]acetic acid

C12H17NO4S — CID 98018398

IUPAC2-[(4-ethylsulfonylphenyl)methyl-methylamino]acetic acid
SMILESCCS(=O)(=O)c1ccc(CN(C)CC(=O)O)cc1
InChIInChI=1S/C12H17NO4S/c1-3-18(16,17)11-6-4-10(5-7-11)8-13(2)9-12(14)15/h4-7H,3,8-9H2,1-2H3,(H,14,15)
InChIKeyHVIAGOQZAWRGLH-UHFFFAOYSA-N
MW271.34 g/mol
LogP1.00
Rot. Bonds6

About 2-[(4-ethylsulfonylphenyl)methyl-methylamino]acetic acid

2-[(4-ethylsulfonylphenyl)methyl-methylamino]acetic acid (PubChem CID 98018398) has the molecular formula C12H17NO4S and a molecular weight of 271.34 g/mol. Its IUPAC name is 2-[(4-ethylsulfonylphenyl)methyl-methylamino]acetic acid.

Molecular Properties

Compound Name2-[(4-ethylsulfonylphenyl)methyl-methylamino]acetic acid
PubChem CID98018398
Molecular FormulaC12H17NO4S
Molecular Weight271.34 g/mol
Exact Mass271.09
IUPAC Name2-[(4-ethylsulfonylphenyl)methyl-methylamino]acetic acid
SMILESCCS(=O)(=O)c1ccc(CN(C)CC(=O)O)cc1
InChIInChI=1S/C12H17NO4S/c1-3-18(16,17)11-6-4-10(5-7-11)8-13(2)9-12(14)15/h4-7H,3,8-9H2,1-2H3,(H,14,15)
InChIKeyHVIAGOQZAWRGLH-UHFFFAOYSA-N
XLogP1.00
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4-ethylsulfonylphenyl)methyl-methylamino]propan-2-one
CID 115234906
2-[(4-hydroxyphenyl)methyl-methylamino]acetic acid
CID 65056465
2-[(4-ethoxyphenyl)methyl-methylamino]acetic acid
CID 39245612
2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]acetic acid
CID 43386086
2-[methyl-[3-[methyl-[(4-methylphenyl)methyl]amino]propyl]amino]acetic acid
CID 155421471
2-[3-(4-ethylsulfonylphenyl)propanoyl-propylamino]acetic acid
CID 120519625
2-[[4-(dibenzylcarbamoyl)phenyl]methyl-methylamino]acetic acid
CID 59826363
2-[methyl-[(4-propanimidoylphenyl)methyl]amino]acetic acid
CID 163986518
4-[[carboxymethyl(methyl)amino]methyl]phthalic acid
CID 122189594
2-(N-cyclopentyl-4-ethylsulfonylanilino)acetic acid
CID 60838152
2-[[2-(4-ethylsulfonylphenyl)acetyl]-(2-methoxyethyl)amino]acetic acid
CID 119189031
1-(4-ethylsulfonyl-N-methylanilino)propan-2-one
CID 115234607

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethylsulfonylphenyl)methyl-methylamino]acetic acid?
The IUPAC name of 2-[(4-ethylsulfonylphenyl)methyl-methylamino]acetic acid (CID 98018398) is 2-[(4-ethylsulfonylphenyl)methyl-methylamino]acetic acid.
What is the SMILES notation for 2-[(4-ethylsulfonylphenyl)methyl-methylamino]acetic acid?
The canonical SMILES for 2-[(4-ethylsulfonylphenyl)methyl-methylamino]acetic acid is CCS(=O)(=O)c1ccc(CN(C)CC(=O)O)cc1.
What is the InChIKey of 2-[(4-ethylsulfonylphenyl)methyl-methylamino]acetic acid?
The InChIKey is HVIAGOQZAWRGLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4S/c1-3-18(16,17)11-6-4-10(5-7-11)8-13(2)9-12(14)15/h4-7H,3,8-9H2,1-2H3,(H,14,15).
What are the key properties of 2-[(4-ethylsulfonylphenyl)methyl-methylamino]acetic acid?
2-[(4-ethylsulfonylphenyl)methyl-methylamino]acetic acid has a molecular weight of 271.34 g/mol, XLogP of 1.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethylsulfonylphenyl)methyl-methylamino]acetic acid is sourced from PubChem (CID 98018398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).