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

C12H17NO4S — CID 60951415

IUPAC2-[ethyl-[(3-methylphenyl)methyl]sulfamoyl]acetic acid
SMILESCCN(Cc1cccc(C)c1)S(=O)(=O)CC(=O)O
InChIInChI=1S/C12H17NO4S/c1-3-13(18(16,17)9-12(14)15)8-11-6-4-5-10(2)7-11/h4-7H,3,8-9H2,1-2H3,(H,14,15)
InChIKeyXWPQQIYMFYOLKH-UHFFFAOYSA-N
MW271.34 g/mol
LogP1.23
Rot. Bonds6

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

2-[ethyl-[(3-methylphenyl)methyl]sulfamoyl]acetic acid (PubChem CID 60951415) has the molecular formula C12H17NO4S and a molecular weight of 271.34 g/mol. Its IUPAC name is 2-[ethyl-[(3-methylphenyl)methyl]sulfamoyl]acetic acid.

Molecular Properties

Compound Name2-[ethyl-[(3-methylphenyl)methyl]sulfamoyl]acetic acid
PubChem CID60951415
Molecular FormulaC12H17NO4S
Molecular Weight271.34 g/mol
Exact Mass271.09
IUPAC Name2-[ethyl-[(3-methylphenyl)methyl]sulfamoyl]acetic acid
SMILESCCN(Cc1cccc(C)c1)S(=O)(=O)CC(=O)O
InChIInChI=1S/C12H17NO4S/c1-3-13(18(16,17)9-12(14)15)8-11-6-4-5-10(2)7-11/h4-7H,3,8-9H2,1-2H3,(H,14,15)
InChIKeyXWPQQIYMFYOLKH-UHFFFAOYSA-N
XLogP1.23
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-N-ethyl-1-N,1-N-dimethyl-4-N-[(3-methylphenyl)methyl]benzene-1,4-disulfonamide
CID 86983221
2-[(3-methylphenyl)methyl-propan-2-ylamino]acetic acid
CID 39244683
N,N'-dibenzyl-N,N'-diethylmethanedisulfonamide
CID 90121532
N-ethyl-4-(2-methoxyethoxy)-N-[(3-methylphenyl)methyl]benzenesulfonamide
CID 55676521
3-bromo-N-ethyl-N-[(3-methylphenyl)methyl]thiophene-2-sulfonamide
CID 61062149
N-ethyl-3,4-dimethoxy-N-[(3-methylphenyl)methyl]benzenesulfonamide
CID 3785219
3-[methyl-[(3-methylphenyl)methyl]amino]-3-oxopropanoic acid
CID 62230250
3-[(3-methylphenyl)methyl-[(5-methyl-3-pyridinyl)sulfonyl]amino]propanoic acid
CID 167973521
2-[[3-[[carboxymethyl(methylsulfonyl)amino]methyl]phenyl]methyl-methylsulfonylamino]acetic acid
CID 24761777
N-[2-[(3-methylphenyl)methyl-methylsulfonylamino]ethyl]-2-phenylacetamide
CID 113066708
2-[3-methyl-N-[(3-methylphenyl)methyl]anilino]acetic acid
CID 39368218
ethyl N-methyl-N-[(3-methylphenyl)methyl]carbamate
CID 60755647

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-[(3-methylphenyl)methyl]sulfamoyl]acetic acid?
The IUPAC name of 2-[ethyl-[(3-methylphenyl)methyl]sulfamoyl]acetic acid (CID 60951415) is 2-[ethyl-[(3-methylphenyl)methyl]sulfamoyl]acetic acid.
What is the SMILES notation for 2-[ethyl-[(3-methylphenyl)methyl]sulfamoyl]acetic acid?
The canonical SMILES for 2-[ethyl-[(3-methylphenyl)methyl]sulfamoyl]acetic acid is CCN(Cc1cccc(C)c1)S(=O)(=O)CC(=O)O.
What is the InChIKey of 2-[ethyl-[(3-methylphenyl)methyl]sulfamoyl]acetic acid?
The InChIKey is XWPQQIYMFYOLKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4S/c1-3-13(18(16,17)9-12(14)15)8-11-6-4-5-10(2)7-11/h4-7H,3,8-9H2,1-2H3,(H,14,15).
What are the key properties of 2-[ethyl-[(3-methylphenyl)methyl]sulfamoyl]acetic acid?
2-[ethyl-[(3-methylphenyl)methyl]sulfamoyl]acetic acid has a molecular weight of 271.34 g/mol, XLogP of 1.23, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl-[(3-methylphenyl)methyl]sulfamoyl]acetic acid is sourced from PubChem (CID 60951415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).