4-[[methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]methyl]benzoic acid

C13H18N2O5S — CID 119225886

IUPAC4-[[methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]methyl]benzoic acid
SMILESCN(Cc1ccc(C(=O)O)cc1)C(=O)CN(C)S(C)(=O)=O
InChIInChI=1S/C13H18N2O5S/c1-14(12(16)9-15(2)21(3,19)20)8-10-4-6-11(7-5-10)13(17)18/h4-7H,8-9H2,1-3H3,(H,17,18)
InChIKeyDPRMPGLNZLGIAB-UHFFFAOYSA-N
MW314.36 g/mol
LogP0.23
Rot. Bonds6

About 4-[[methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]methyl]benzoic acid

4-[[methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]methyl]benzoic acid (PubChem CID 119225886) has the molecular formula C13H18N2O5S and a molecular weight of 314.36 g/mol. Its IUPAC name is 4-[[methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]methyl]benzoic acid
PubChem CID119225886
Molecular FormulaC13H18N2O5S
Molecular Weight314.36 g/mol
Exact Mass314.09
IUPAC Name4-[[methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]methyl]benzoic acid
SMILESCN(Cc1ccc(C(=O)O)cc1)C(=O)CN(C)S(C)(=O)=O
InChIInChI=1S/C13H18N2O5S/c1-14(12(16)9-15(2)21(3,19)20)8-10-4-6-11(7-5-10)13(17)18/h4-7H,8-9H2,1-3H3,(H,17,18)
InChIKeyDPRMPGLNZLGIAB-UHFFFAOYSA-N
XLogP0.23
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[[methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]methyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-benzyl-N-methyl-2-[methyl(methylsulfonyl)amino]acetamide
CID 30464576
4-[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]benzoic acid
CID 166815657
4-[[[5-(dimethylamino)-5-oxopentanoyl]-methylamino]methyl]benzoic acid
CID 119226099
4-[[carbamoyl(methyl)amino]methyl]benzoic acid
CID 23550089
4-[[3-methoxypropanoyl(methyl)amino]methyl]benzoic acid
CID 62588550
N-benzyl-N-methyl-2-[methylsulfonyl(2-phenylethyl)amino]acetamide
CID 7326582
4-[[methyl-[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]methyl]benzoic acid
CID 61206238
4-[[methyl-(3-methyl-3-phenylbutanoyl)amino]methyl]benzoic acid
CID 119226133
4-[[3,5-dimethylhexanoyl(methyl)amino]methyl]benzoic acid
CID 119225897
3-[4-[[methyl(methylsulfonyl)amino]methyl]phenyl]prop-2-enoic acid
CID 54971818
N-benzyl-N-methyl-2-[2-methylpropyl(methylsulfonyl)amino]acetamide
CID 113148459
4-[[methyl-[methyl(propyl)carbamoyl]amino]methyl]benzoic acid
CID 61195847

Frequently Asked Questions

What is the IUPAC name of 4-[[methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]methyl]benzoic acid (CID 119225886) is 4-[[methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]methyl]benzoic acid is CN(Cc1ccc(C(=O)O)cc1)C(=O)CN(C)S(C)(=O)=O.
What is the InChIKey of 4-[[methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]methyl]benzoic acid?
The InChIKey is DPRMPGLNZLGIAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5S/c1-14(12(16)9-15(2)21(3,19)20)8-10-4-6-11(7-5-10)13(17)18/h4-7H,8-9H2,1-3H3,(H,17,18).
What are the key properties of 4-[[methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]methyl]benzoic acid?
4-[[methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]methyl]benzoic acid has a molecular weight of 314.36 g/mol, XLogP of 0.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]methyl]benzoic acid is sourced from PubChem (CID 119225886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).