2-[(5-acetamido-2-methylphenyl)sulfonyl-methylamino]acetic acid

C12H16N2O5S — CID 60651397

IUPAC2-[(5-acetamido-2-methylphenyl)sulfonyl-methylamino]acetic acid
SMILESCC(=O)Nc1ccc(C)c(S(=O)(=O)N(C)CC(=O)O)c1
InChIInChI=1S/C12H16N2O5S/c1-8-4-5-10(13-9(2)15)6-11(8)20(18,19)14(3)7-12(16)17/h4-6H,7H2,1-3H3,(H,13,15)(H,16,17)
InChIKeyWAAKMPBMZZAUCL-UHFFFAOYSA-N
MW300.34 g/mol
LogP0.66
Rot. Bonds5

About 2-[(5-acetamido-2-methylphenyl)sulfonyl-methylamino]acetic acid

2-[(5-acetamido-2-methylphenyl)sulfonyl-methylamino]acetic acid (PubChem CID 60651397) has the molecular formula C12H16N2O5S and a molecular weight of 300.34 g/mol. Its IUPAC name is 2-[(5-acetamido-2-methylphenyl)sulfonyl-methylamino]acetic acid.

Molecular Properties

Compound Name2-[(5-acetamido-2-methylphenyl)sulfonyl-methylamino]acetic acid
PubChem CID60651397
Molecular FormulaC12H16N2O5S
Molecular Weight300.34 g/mol
Exact Mass300.08
IUPAC Name2-[(5-acetamido-2-methylphenyl)sulfonyl-methylamino]acetic acid
SMILESCC(=O)Nc1ccc(C)c(S(=O)(=O)N(C)CC(=O)O)c1
InChIInChI=1S/C12H16N2O5S/c1-8-4-5-10(13-9(2)15)6-11(8)20(18,19)14(3)7-12(16)17/h4-6H,7H2,1-3H3,(H,13,15)(H,16,17)
InChIKeyWAAKMPBMZZAUCL-UHFFFAOYSA-N
XLogP0.66
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-acetamidophenyl)-2-[(2,5-dimethylphenyl)sulfonyl-methylamino]acetamide
CID 100781076
N-[3-[ethyl(2-methylprop-2-enyl)sulfamoyl]-4-methylphenyl]acetamide
CID 39792493
N-[4-methyl-3-[methyl-[[2-(trifluoromethoxy)phenyl]methyl]sulfamoyl]phenyl]acetamide
CID 31821752
2-[(5-chloro-2-methylphenyl)sulfonyl-methylamino]-N-phenylacetamide
CID 46418498
4-[[3-(dimethylsulfamoyl)-4-methylphenyl]carbamoylamino]butanoic acid
CID 122073881
N-[3-(dimethylsulfamoyl)-4-methylphenyl]benzamide
CID 17397410
2-(4-acetamidophenyl)-N-(4-methyl-3-sulfamoylphenyl)acetamide
CID 18277249
N-[3-[bis(furan-2-ylmethyl)sulfamoyl]-4-methylphenyl]acetamide
CID 55365023
N-[3-(dimethylsulfamoyl)-4-methylphenyl]-5-hydroxypentanamide
CID 79194533
N-[3-(dimethylsulfamoyl)-4-methylphenyl]-4-(methylamino)butanamide
CID 61259448
5-bromo-N-[3-(dimethylsulfamoyl)-4-methylphenyl]pentanamide
CID 103601676
N-[4-methyl-3-[methyl-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]sulfamoyl]phenyl]acetamide
CID 167913801

Frequently Asked Questions

What is the IUPAC name of 2-[(5-acetamido-2-methylphenyl)sulfonyl-methylamino]acetic acid?
The IUPAC name of 2-[(5-acetamido-2-methylphenyl)sulfonyl-methylamino]acetic acid (CID 60651397) is 2-[(5-acetamido-2-methylphenyl)sulfonyl-methylamino]acetic acid.
What is the SMILES notation for 2-[(5-acetamido-2-methylphenyl)sulfonyl-methylamino]acetic acid?
The canonical SMILES for 2-[(5-acetamido-2-methylphenyl)sulfonyl-methylamino]acetic acid is CC(=O)Nc1ccc(C)c(S(=O)(=O)N(C)CC(=O)O)c1.
What is the InChIKey of 2-[(5-acetamido-2-methylphenyl)sulfonyl-methylamino]acetic acid?
The InChIKey is WAAKMPBMZZAUCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O5S/c1-8-4-5-10(13-9(2)15)6-11(8)20(18,19)14(3)7-12(16)17/h4-6H,7H2,1-3H3,(H,13,15)(H,16,17).
What are the key properties of 2-[(5-acetamido-2-methylphenyl)sulfonyl-methylamino]acetic acid?
2-[(5-acetamido-2-methylphenyl)sulfonyl-methylamino]acetic acid has a molecular weight of 300.34 g/mol, XLogP of 0.66, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-acetamido-2-methylphenyl)sulfonyl-methylamino]acetic acid is sourced from PubChem (CID 60651397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).