2-[2-[[2-[ethylsulfonyl(methyl)amino]acetyl]amino]phenyl]acetic acid

C13H18N2O5S — CID 119353088

IUPAC2-[2-[[2-[ethylsulfonyl(methyl)amino]acetyl]amino]phenyl]acetic acid
SMILESCCS(=O)(=O)N(C)CC(=O)Nc1ccccc1CC(=O)O
InChIInChI=1S/C13H18N2O5S/c1-3-21(19,20)15(2)9-12(16)14-11-7-5-4-6-10(11)8-13(17)18/h4-7H,3,8-9H2,1-2H3,(H,14,16)(H,17,18)
InChIKeyRCEMYXLBWUSWPX-UHFFFAOYSA-N
MW314.36 g/mol
LogP0.53
Rot. Bonds7

About 2-[2-[[2-[ethylsulfonyl(methyl)amino]acetyl]amino]phenyl]acetic acid

2-[2-[[2-[ethylsulfonyl(methyl)amino]acetyl]amino]phenyl]acetic acid (PubChem CID 119353088) has the molecular formula C13H18N2O5S and a molecular weight of 314.36 g/mol. Its IUPAC name is 2-[2-[[2-[ethylsulfonyl(methyl)amino]acetyl]amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[2-[ethylsulfonyl(methyl)amino]acetyl]amino]phenyl]acetic acid
PubChem CID119353088
Molecular FormulaC13H18N2O5S
Molecular Weight314.36 g/mol
Exact Mass314.09
IUPAC Name2-[2-[[2-[ethylsulfonyl(methyl)amino]acetyl]amino]phenyl]acetic acid
SMILESCCS(=O)(=O)N(C)CC(=O)Nc1ccccc1CC(=O)O
InChIInChI=1S/C13H18N2O5S/c1-3-21(19,20)15(2)9-12(16)14-11-7-5-4-6-10(11)8-13(17)18/h4-7H,3,8-9H2,1-2H3,(H,14,16)(H,17,18)
InChIKeyRCEMYXLBWUSWPX-UHFFFAOYSA-N
XLogP0.53
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[ethylsulfonyl(methyl)amino]-N-(2-fluorophenyl)acetamide
CID 99818124
methyl 2-[[2-[ethylsulfonyl(methyl)amino]acetyl]amino]benzoate
CID 94499210
2-[(2-cyanophenyl)sulfonyl-methylamino]-N-(2-ethylphenyl)acetamide
CID 26943718
2-[2-[[butyl(methyl)sulfamoyl]amino]phenyl]acetic acid
CID 62535155
N-(2-ethylphenyl)-2-(N-methylsulfonylanilino)acetamide
CID 846890
2-(dipropylamino)-N-(2-ethylphenyl)acetamide
CID 109006597
3-[(2-anilino-2-oxoethyl)-methylsulfamoyl]propanoic acid
CID 60950687
N-[2-(aminomethyl)phenyl]-2-[ethyl(methyl)amino]acetamide
CID 43263109
2-[ethylsulfonyl(methyl)amino]-N-(3-methylphenyl)acetamide
CID 99818114
N-[2-(aminomethyl)phenyl]-2-[methyl(propyl)amino]acetamide
CID 43270948
2-[2-[(2-butylsulfanylacetyl)amino]phenyl]acetic acid
CID 62535151
2-[2-[[2-(2-ethoxyethylsulfonylamino)acetyl]amino]phenyl]acetic acid
CID 119353239

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-[ethylsulfonyl(methyl)amino]acetyl]amino]phenyl]acetic acid?
The IUPAC name of 2-[2-[[2-[ethylsulfonyl(methyl)amino]acetyl]amino]phenyl]acetic acid (CID 119353088) is 2-[2-[[2-[ethylsulfonyl(methyl)amino]acetyl]amino]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[[2-[ethylsulfonyl(methyl)amino]acetyl]amino]phenyl]acetic acid?
The canonical SMILES for 2-[2-[[2-[ethylsulfonyl(methyl)amino]acetyl]amino]phenyl]acetic acid is CCS(=O)(=O)N(C)CC(=O)Nc1ccccc1CC(=O)O.
What is the InChIKey of 2-[2-[[2-[ethylsulfonyl(methyl)amino]acetyl]amino]phenyl]acetic acid?
The InChIKey is RCEMYXLBWUSWPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5S/c1-3-21(19,20)15(2)9-12(16)14-11-7-5-4-6-10(11)8-13(17)18/h4-7H,3,8-9H2,1-2H3,(H,14,16)(H,17,18).
What are the key properties of 2-[2-[[2-[ethylsulfonyl(methyl)amino]acetyl]amino]phenyl]acetic acid?
2-[2-[[2-[ethylsulfonyl(methyl)amino]acetyl]amino]phenyl]acetic acid has a molecular weight of 314.36 g/mol, XLogP of 0.53, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-[ethylsulfonyl(methyl)amino]acetyl]amino]phenyl]acetic acid is sourced from PubChem (CID 119353088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).