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

C13H17NO6S — CID 119353555

IUPAC4-[[[2-(2-methoxyethylsulfonyl)acetyl]amino]methyl]benzoic acid
SMILESCOCCS(=O)(=O)CC(=O)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C13H17NO6S/c1-20-6-7-21(18,19)9-12(15)14-8-10-2-4-11(5-3-10)13(16)17/h2-5H,6-9H2,1H3,(H,14,15)(H,16,17)
InChIKeyPUTVBLNWOSUVQA-UHFFFAOYSA-N
MW315.35 g/mol
LogP0.06
Rot. Bonds8

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

4-[[[2-(2-methoxyethylsulfonyl)acetyl]amino]methyl]benzoic acid (PubChem CID 119353555) has the molecular formula C13H17NO6S and a molecular weight of 315.35 g/mol. Its IUPAC name is 4-[[[2-(2-methoxyethylsulfonyl)acetyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[2-(2-methoxyethylsulfonyl)acetyl]amino]methyl]benzoic acid
PubChem CID119353555
Molecular FormulaC13H17NO6S
Molecular Weight315.35 g/mol
Exact Mass315.08
IUPAC Name4-[[[2-(2-methoxyethylsulfonyl)acetyl]amino]methyl]benzoic acid
SMILESCOCCS(=O)(=O)CC(=O)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C13H17NO6S/c1-20-6-7-21(18,19)9-12(15)14-8-10-2-4-11(5-3-10)13(16)17/h2-5H,6-9H2,1H3,(H,14,15)(H,16,17)
InChIKeyPUTVBLNWOSUVQA-UHFFFAOYSA-N
XLogP0.06
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 50.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(3-methoxypropylsulfonylamino)methyl]benzoic acid
CID 63289850
4-[2-[(2-propylsulfonylacetyl)amino]ethyl]benzoic acid
CID 119168684
N-[(5-chlorothiophen-2-yl)methyl]-2-(2-methoxyethylsulfonyl)acetamide
CID 78875952
N-[(4-chlorophenyl)methyl]-2-propylsulfonylacetamide
CID 47207530
N-[(4-fluorophenyl)methyl]-2-propylsulfonylacetamide
CID 47207572
4-[[(2-aminoacetyl)amino]methyl]benzoic acid
CID 25270511
4-[[[(2R)-1-methoxypropan-2-yl]carbamoylamino]methyl]benzoic acid
CID 122008675
methyl 4-(2-methoxyethylsulfonylmethyl)benzoate
CID 43414320
4-[[4-(4-methylsulfonylphenoxy)butanoylamino]methyl]benzoic acid
CID 119165399
4-[(4-methoxybutan-2-ylamino)methyl]benzoic acid
CID 64605268
4-[2-(3-methoxypropylsulfonylamino)ethyl]benzoic acid
CID 63290444
4-[[[methyl(2-methylsulfonylethyl)carbamoyl]amino]methyl]benzoic acid
CID 79845217

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-(2-methoxyethylsulfonyl)acetyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[2-(2-methoxyethylsulfonyl)acetyl]amino]methyl]benzoic acid (CID 119353555) is 4-[[[2-(2-methoxyethylsulfonyl)acetyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[2-(2-methoxyethylsulfonyl)acetyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[2-(2-methoxyethylsulfonyl)acetyl]amino]methyl]benzoic acid is COCCS(=O)(=O)CC(=O)NCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[[2-(2-methoxyethylsulfonyl)acetyl]amino]methyl]benzoic acid?
The InChIKey is PUTVBLNWOSUVQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO6S/c1-20-6-7-21(18,19)9-12(15)14-8-10-2-4-11(5-3-10)13(16)17/h2-5H,6-9H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 4-[[[2-(2-methoxyethylsulfonyl)acetyl]amino]methyl]benzoic acid?
4-[[[2-(2-methoxyethylsulfonyl)acetyl]amino]methyl]benzoic acid has a molecular weight of 315.35 g/mol, XLogP of 0.06, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-(2-methoxyethylsulfonyl)acetyl]amino]methyl]benzoic acid is sourced from PubChem (CID 119353555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).