3-[[2-[[acetyl(methyl)amino]methyl]phenyl]sulfamoyl]propanoic acid

C13H18N2O5S — CID 43708606

IUPAC3-[[2-[[acetyl(methyl)amino]methyl]phenyl]sulfamoyl]propanoic acid
SMILESCC(=O)N(C)Cc1ccccc1NS(=O)(=O)CCC(=O)O
InChIInChI=1S/C13H18N2O5S/c1-10(16)15(2)9-11-5-3-4-6-12(11)14-21(19,20)8-7-13(17)18/h3-6,14H,7-9H2,1-2H3,(H,17,18)
InChIKeyOGMWFTYCIHKCMH-UHFFFAOYSA-N
MW314.36 g/mol
LogP0.88
Rot. Bonds7

About 3-[[2-[[acetyl(methyl)amino]methyl]phenyl]sulfamoyl]propanoic acid

3-[[2-[[acetyl(methyl)amino]methyl]phenyl]sulfamoyl]propanoic acid (PubChem CID 43708606) has the molecular formula C13H18N2O5S and a molecular weight of 314.36 g/mol. Its IUPAC name is 3-[[2-[[acetyl(methyl)amino]methyl]phenyl]sulfamoyl]propanoic acid.

Molecular Properties

Compound Name3-[[2-[[acetyl(methyl)amino]methyl]phenyl]sulfamoyl]propanoic acid
PubChem CID43708606
Molecular FormulaC13H18N2O5S
Molecular Weight314.36 g/mol
Exact Mass314.09
IUPAC Name3-[[2-[[acetyl(methyl)amino]methyl]phenyl]sulfamoyl]propanoic acid
SMILESCC(=O)N(C)Cc1ccccc1NS(=O)(=O)CCC(=O)O
InChIInChI=1S/C13H18N2O5S/c1-10(16)15(2)9-11-5-3-4-6-12(11)14-21(19,20)8-7-13(17)18/h3-6,14H,7-9H2,1-2H3,(H,17,18)
InChIKeyOGMWFTYCIHKCMH-UHFFFAOYSA-N
XLogP0.88
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 ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[2-(diethylaminomethyl)phenyl]sulfamoyl]propanoic acid
CID 43715678
N-methyl-N-[[2-(propan-2-ylsulfonylamino)phenyl]methyl]acetamide
CID 62999124
3-[(2-methylsulfonylphenyl)sulfamoyl]propanoic acid
CID 43361847
3-[[3-chloro-2-(dimethylamino)phenyl]sulfamoyl]propanoic acid
CID 43699684
3-[(2-ethylsulfanylphenyl)sulfamoyl]propanoic acid
CID 60933758
3-[(2,6-diethylphenyl)sulfamoyl]propanoic acid
CID 28514287
(E)-4-[2-[[acetyl(methyl)amino]methyl]anilino]-4-oxobut-2-enoic acid
CID 60941940
4-[(2-methylphenyl)sulfamoyl]butanoic acid
CID 28513713
N-[2-[[acetyl(methyl)amino]methyl]phenyl]-5-hydroxypentanamide
CID 79199579
2-[2-[[methyl(propan-2-yl)sulfamoyl]amino]phenyl]acetic acid
CID 62536120
3-[(4-bromo-2-ethylphenyl)sulfamoyl]propanoic acid
CID 81292251
N-[2-[[acetyl(methyl)amino]methyl]phenyl]-3-(ethylamino)propanamide
CID 62832902

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[acetyl(methyl)amino]methyl]phenyl]sulfamoyl]propanoic acid?
The IUPAC name of 3-[[2-[[acetyl(methyl)amino]methyl]phenyl]sulfamoyl]propanoic acid (CID 43708606) is 3-[[2-[[acetyl(methyl)amino]methyl]phenyl]sulfamoyl]propanoic acid.
What is the SMILES notation for 3-[[2-[[acetyl(methyl)amino]methyl]phenyl]sulfamoyl]propanoic acid?
The canonical SMILES for 3-[[2-[[acetyl(methyl)amino]methyl]phenyl]sulfamoyl]propanoic acid is CC(=O)N(C)Cc1ccccc1NS(=O)(=O)CCC(=O)O.
What is the InChIKey of 3-[[2-[[acetyl(methyl)amino]methyl]phenyl]sulfamoyl]propanoic acid?
The InChIKey is OGMWFTYCIHKCMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5S/c1-10(16)15(2)9-11-5-3-4-6-12(11)14-21(19,20)8-7-13(17)18/h3-6,14H,7-9H2,1-2H3,(H,17,18).
What are the key properties of 3-[[2-[[acetyl(methyl)amino]methyl]phenyl]sulfamoyl]propanoic acid?
3-[[2-[[acetyl(methyl)amino]methyl]phenyl]sulfamoyl]propanoic acid has a molecular weight of 314.36 g/mol, XLogP of 0.88, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[[acetyl(methyl)amino]methyl]phenyl]sulfamoyl]propanoic acid is sourced from PubChem (CID 43708606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).