3-(methanesulfonamido)-3-(4-methoxyphenyl)propanoic acid

C11H15NO5S — CID 112509655

IUPAC3-(methanesulfonamido)-3-(4-methoxyphenyl)propanoic acid
SMILESCOc1ccc(C(CC(=O)O)NS(C)(=O)=O)cc1
InChIInChI=1S/C11H15NO5S/c1-17-9-5-3-8(4-6-9)10(7-11(13)14)12-18(2,15)16/h3-6,10,12H,7H2,1-2H3,(H,13,14)
InChIKeyOEBOKVNLKXDGCQ-UHFFFAOYSA-N
MW273.31 g/mol
LogP0.76
Rot. Bonds6

About 3-(methanesulfonamido)-3-(4-methoxyphenyl)propanoic acid

3-(methanesulfonamido)-3-(4-methoxyphenyl)propanoic acid (PubChem CID 112509655) has the molecular formula C11H15NO5S and a molecular weight of 273.31 g/mol. Its IUPAC name is 3-(methanesulfonamido)-3-(4-methoxyphenyl)propanoic acid.

Molecular Properties

Compound Name3-(methanesulfonamido)-3-(4-methoxyphenyl)propanoic acid
PubChem CID112509655
Molecular FormulaC11H15NO5S
Molecular Weight273.31 g/mol
Exact Mass273.07
IUPAC Name3-(methanesulfonamido)-3-(4-methoxyphenyl)propanoic acid
SMILESCOc1ccc(C(CC(=O)O)NS(C)(=O)=O)cc1
InChIInChI=1S/C11H15NO5S/c1-17-9-5-3-8(4-6-9)10(7-11(13)14)12-18(2,15)16/h3-6,10,12H,7H2,1-2H3,(H,13,14)
InChIKeyOEBOKVNLKXDGCQ-UHFFFAOYSA-N
XLogP0.76
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
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

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Related Compounds

(3S)-3-(methanesulfonamido)-3-(4-methoxyphenyl)-N-[(1S)-1-(4-methoxyphenyl)ethyl]propanamide
CID 100784179
(3R)-N-[(2R)-butan-2-yl]-3-(methanesulfonamido)-3-(4-methoxyphenyl)propanamide
CID 100784235
N-tert-butyl-3-(methanesulfonamido)-3-(4-methoxyphenyl)propanamide
CID 133241816
N,N-diethyl-3-(methanesulfonamido)-3-(4-methoxyphenyl)propanamide
CID 133255458
(3R)-3-(methanesulfonamido)-3-(4-methoxyphenyl)-N-methyl-N-phenylpropanamide
CID 100784113
(3S)-3-(4-methoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoic acid
CID 674533
(3R)-3-(4-chlorophenyl)-3-(methanesulfonamido)-N-[(1R)-1-(4-methoxyphenyl)ethyl]propanamide
CID 100783542
(3R)-N,N-dibenzyl-3-(methanesulfonamido)-3-(4-methoxyphenyl)propanamide
CID 100784499
3-(methanesulfonamido)-3-(4-methoxyphenyl)-N-(4-propan-2-ylphenyl)propanamide
CID 133255422
(3R)-3-(methanesulfonamido)-3-(4-methoxyphenyl)-N-(4-phenoxyphenyl)propanamide
CID 100784435
3-(furan-2-ylsulfonylamino)-3-(4-methoxyphenyl)propanoic acid
CID 154839721
(3R)-N-(4-fluorophenyl)-3-(methanesulfonamido)-3-(4-methoxyphenyl)propanamide
CID 100784349

Frequently Asked Questions

What is the IUPAC name of 3-(methanesulfonamido)-3-(4-methoxyphenyl)propanoic acid?
The IUPAC name of 3-(methanesulfonamido)-3-(4-methoxyphenyl)propanoic acid (CID 112509655) is 3-(methanesulfonamido)-3-(4-methoxyphenyl)propanoic acid.
What is the SMILES notation for 3-(methanesulfonamido)-3-(4-methoxyphenyl)propanoic acid?
The canonical SMILES for 3-(methanesulfonamido)-3-(4-methoxyphenyl)propanoic acid is COc1ccc(C(CC(=O)O)NS(C)(=O)=O)cc1.
What is the InChIKey of 3-(methanesulfonamido)-3-(4-methoxyphenyl)propanoic acid?
The InChIKey is OEBOKVNLKXDGCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO5S/c1-17-9-5-3-8(4-6-9)10(7-11(13)14)12-18(2,15)16/h3-6,10,12H,7H2,1-2H3,(H,13,14).
What are the key properties of 3-(methanesulfonamido)-3-(4-methoxyphenyl)propanoic acid?
3-(methanesulfonamido)-3-(4-methoxyphenyl)propanoic acid has a molecular weight of 273.31 g/mol, XLogP of 0.76, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methanesulfonamido)-3-(4-methoxyphenyl)propanoic acid is sourced from PubChem (CID 112509655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).