2-acetamido-2-(4-methoxyphenyl)ethanesulfonic acid

C11H15NO5S — CID 11380284

IUPAC2-acetamido-2-(4-methoxyphenyl)ethanesulfonic acid
SMILESCOc1ccc(C(CS(=O)(=O)O)NC(C)=O)cc1
InChIInChI=1S/C11H15NO5S/c1-8(13)12-11(7-18(14,15)16)9-3-5-10(17-2)6-4-9/h3-6,11H,7H2,1-2H3,(H,12,13)(H,14,15,16)
InChIKeyNSAGCUIOSHHGPV-UHFFFAOYSA-N
MW273.31 g/mol
LogP0.76
Rot. Bonds5

About 2-acetamido-2-(4-methoxyphenyl)ethanesulfonic acid

2-acetamido-2-(4-methoxyphenyl)ethanesulfonic acid (PubChem CID 11380284) has the molecular formula C11H15NO5S and a molecular weight of 273.31 g/mol. Its IUPAC name is 2-acetamido-2-(4-methoxyphenyl)ethanesulfonic acid.

Molecular Properties

Compound Name2-acetamido-2-(4-methoxyphenyl)ethanesulfonic acid
PubChem CID11380284
Molecular FormulaC11H15NO5S
Molecular Weight273.31 g/mol
Exact Mass273.07
IUPAC Name2-acetamido-2-(4-methoxyphenyl)ethanesulfonic acid
SMILESCOc1ccc(C(CS(=O)(=O)O)NC(C)=O)cc1
InChIInChI=1S/C11H15NO5S/c1-8(13)12-11(7-18(14,15)16)9-3-5-10(17-2)6-4-9/h3-6,11H,7H2,1-2H3,(H,12,13)(H,14,15,16)
InChIKeyNSAGCUIOSHHGPV-UHFFFAOYSA-N
XLogP0.76
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.31
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

N-[(1R)-1-(4-methoxyphenyl)propyl]acetamide
CID 10774699
(3S)-3-acetamido-3-(4-methoxyphenyl)-N-methylsulfonylpropanamide
CID 95133505
N-[(1S)-2-(4-fluorophenyl)-1-(4-methoxyphenyl)ethyl]acetamide
CID 94818625
N-[(1R)-1-(4-methoxyphenyl)-2-quinolin-2-ylethyl]acetamide
CID 130474047
N-[3-hydroxy-1-(4-methoxyphenyl)-3,3-diphenylpropyl]acetamide
CID 26745
3-(methanesulfonamido)-3-(4-methoxyphenyl)propanoic acid
CID 112509655
N-[2-(4-methoxyphenyl)sulfanyl-1-phenylethyl]acetamide
CID 15686336
(3S)-3-acetamido-3-(4-methoxyphenyl)-N-(3-methoxypropyl)propanamide
CID 32686708
3-acetamido-3-(4-chlorophenyl)-N-(4-methoxyphenyl)propanamide
CID 46689011
3-acetamido-3-(4-methylsulfonyloxyphenyl)propanoic acid
CID 23034078
methyl 2-[2-(4-methoxyphenyl)-2-(methylamino)ethyl]sulfonylacetate
CID 64676552
N-[(4-hydroxyphenyl)-(4-methoxyphenyl)methyl]acetamide
CID 3801110

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-2-(4-methoxyphenyl)ethanesulfonic acid?
The IUPAC name of 2-acetamido-2-(4-methoxyphenyl)ethanesulfonic acid (CID 11380284) is 2-acetamido-2-(4-methoxyphenyl)ethanesulfonic acid.
What is the SMILES notation for 2-acetamido-2-(4-methoxyphenyl)ethanesulfonic acid?
The canonical SMILES for 2-acetamido-2-(4-methoxyphenyl)ethanesulfonic acid is COc1ccc(C(CS(=O)(=O)O)NC(C)=O)cc1.
What is the InChIKey of 2-acetamido-2-(4-methoxyphenyl)ethanesulfonic acid?
The InChIKey is NSAGCUIOSHHGPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO5S/c1-8(13)12-11(7-18(14,15)16)9-3-5-10(17-2)6-4-9/h3-6,11H,7H2,1-2H3,(H,12,13)(H,14,15,16).
What are the key properties of 2-acetamido-2-(4-methoxyphenyl)ethanesulfonic acid?
2-acetamido-2-(4-methoxyphenyl)ethanesulfonic acid has a molecular weight of 273.31 g/mol, XLogP of 0.76, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-2-(4-methoxyphenyl)ethanesulfonic acid is sourced from PubChem (CID 11380284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).