3-[ethyl-[(2-methylphenyl)methyl]sulfamoyl]propanoic acid

C13H19NO4S — CID 43588371

IUPAC3-[ethyl-[(2-methylphenyl)methyl]sulfamoyl]propanoic acid
SMILESCCN(Cc1ccccc1C)S(=O)(=O)CCC(=O)O
InChIInChI=1S/C13H19NO4S/c1-3-14(19(17,18)9-8-13(15)16)10-12-7-5-4-6-11(12)2/h4-7H,3,8-10H2,1-2H3,(H,15,16)
InChIKeyNKZRCFMAEBPAAZ-UHFFFAOYSA-N
MW285.36 g/mol
LogP1.62
Rot. Bonds7

About 3-[ethyl-[(2-methylphenyl)methyl]sulfamoyl]propanoic acid

3-[ethyl-[(2-methylphenyl)methyl]sulfamoyl]propanoic acid (PubChem CID 43588371) has the molecular formula C13H19NO4S and a molecular weight of 285.36 g/mol. Its IUPAC name is 3-[ethyl-[(2-methylphenyl)methyl]sulfamoyl]propanoic acid.

Molecular Properties

Compound Name3-[ethyl-[(2-methylphenyl)methyl]sulfamoyl]propanoic acid
PubChem CID43588371
Molecular FormulaC13H19NO4S
Molecular Weight285.36 g/mol
Exact Mass285.10
IUPAC Name3-[ethyl-[(2-methylphenyl)methyl]sulfamoyl]propanoic acid
SMILESCCN(Cc1ccccc1C)S(=O)(=O)CCC(=O)O
InChIInChI=1S/C13H19NO4S/c1-3-14(19(17,18)9-8-13(15)16)10-12-7-5-4-6-11(12)2/h4-7H,3,8-10H2,1-2H3,(H,15,16)
InChIKeyNKZRCFMAEBPAAZ-UHFFFAOYSA-N
XLogP1.62
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.36
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[ethyl-[(2-methylphenyl)methyl]sulfamoyl]butanoic acid
CID 43588369
3-[(2-chlorophenyl)methyl-ethylsulfamoyl]propanoic acid
CID 60951558
3-[benzyl(propyl)sulfamoyl]propanoic acid
CID 43362028
4-[ethyl-[(2-methylphenyl)methyl]amino]-4-oxobutanoic acid
CID 39351791
2-[ethyl-[(2-methylphenyl)methyl]sulfamoyl]cyclobutane-1-carboxylic acid
CID 167962572
N,N-diethyl-2-[(2-methylphenyl)methyl-methylsulfonylamino]acetamide
CID 113150541
2-[2-(diethylsulfamoyl)ethyl]-3-ethyl-1-methyl-1-[(2-methylphenyl)methyl]guanidine
CID 111980201
2-[ethyl-[(2-methylphenyl)methylsulfonyl]amino]acetamide
CID 15118177
3-[butyl(ethyl)sulfamoyl]propanoic acid
CID 28773925
2-(2-methylphenyl)acetic acid
CID 67440217
3-[N-(diethylsulfamoyl)-2-methylanilino]propanoic acid
CID 60827828
3-[(2-amino-2-oxoethyl)-ethylsulfamoyl]propanoic acid
CID 103101578

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-[(2-methylphenyl)methyl]sulfamoyl]propanoic acid?
The IUPAC name of 3-[ethyl-[(2-methylphenyl)methyl]sulfamoyl]propanoic acid (CID 43588371) is 3-[ethyl-[(2-methylphenyl)methyl]sulfamoyl]propanoic acid.
What is the SMILES notation for 3-[ethyl-[(2-methylphenyl)methyl]sulfamoyl]propanoic acid?
The canonical SMILES for 3-[ethyl-[(2-methylphenyl)methyl]sulfamoyl]propanoic acid is CCN(Cc1ccccc1C)S(=O)(=O)CCC(=O)O.
What is the InChIKey of 3-[ethyl-[(2-methylphenyl)methyl]sulfamoyl]propanoic acid?
The InChIKey is NKZRCFMAEBPAAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4S/c1-3-14(19(17,18)9-8-13(15)16)10-12-7-5-4-6-11(12)2/h4-7H,3,8-10H2,1-2H3,(H,15,16).
What are the key properties of 3-[ethyl-[(2-methylphenyl)methyl]sulfamoyl]propanoic acid?
3-[ethyl-[(2-methylphenyl)methyl]sulfamoyl]propanoic acid has a molecular weight of 285.36 g/mol, XLogP of 1.62, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-[(2-methylphenyl)methyl]sulfamoyl]propanoic acid is sourced from PubChem (CID 43588371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).