3-[(4-methoxyphenyl)sulfonylamino]-2-methylpropanoic acid

C11H15NO5S — CID 54144139

IUPAC3-[(4-methoxyphenyl)sulfonylamino]-2-methylpropanoic acid
SMILESCOc1ccc(S(=O)(=O)NCC(C)C(=O)O)cc1
InChIInChI=1S/C11H15NO5S/c1-8(11(13)14)7-12-18(15,16)10-5-3-9(17-2)4-6-10/h3-6,8,12H,7H2,1-2H3,(H,13,14)
InChIKeyODEATXOXJXVVEI-UHFFFAOYSA-N
MW273.31 g/mol
LogP0.69
Rot. Bonds6

About 3-[(4-methoxyphenyl)sulfonylamino]-2-methylpropanoic acid

3-[(4-methoxyphenyl)sulfonylamino]-2-methylpropanoic acid (PubChem CID 54144139) has the molecular formula C11H15NO5S and a molecular weight of 273.31 g/mol. Its IUPAC name is 3-[(4-methoxyphenyl)sulfonylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(4-methoxyphenyl)sulfonylamino]-2-methylpropanoic acid
PubChem CID54144139
Molecular FormulaC11H15NO5S
Molecular Weight273.31 g/mol
Exact Mass273.07
IUPAC Name3-[(4-methoxyphenyl)sulfonylamino]-2-methylpropanoic acid
SMILESCOc1ccc(S(=O)(=O)NCC(C)C(=O)O)cc1
InChIInChI=1S/C11H15NO5S/c1-8(11(13)14)7-12-18(15,16)10-5-3-9(17-2)4-6-10/h3-6,8,12H,7H2,1-2H3,(H,13,14)
InChIKeyODEATXOXJXVVEI-UHFFFAOYSA-N
XLogP0.69
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 ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

CID 89275024
CID 89275024
5-[(4-methoxyphenyl)sulfonylamino]-4-methylpentanoic acid
CID 82683360
N-(2,2-diphenylethyl)-4-methoxybenzenesulfonamide
CID 25041291
(2R)-3-(4-methoxyphenyl)sulfonyl-2-methylpropanoic acid
CID 28753247
N-(2-ethoxypropyl)-4-methoxybenzenesulfonamide
CID 166983040
(2R)-2-[(4-methoxyphenyl)sulfonylamino]butanoic acid
CID 773559
2-ethyl-4-[(4-methoxyphenyl)sulfonylamino]butanoic acid
CID 138045011
N-(2-chloro-2-phenylethyl)-4-methoxybenzenesulfonamide
CID 45101977
N-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-4-methylbenzenesulfonamide
CID 12032646
4-[(4-methoxycarbonylphenyl)sulfonylamino]-2-methylbutanoic acid
CID 80537799
N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide
CID 2055080
2-[(4-methoxyphenyl)sulfonylamino]-N-[(1S)-1-phenylethyl]acetamide
CID 40720374

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methoxyphenyl)sulfonylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[(4-methoxyphenyl)sulfonylamino]-2-methylpropanoic acid (CID 54144139) is 3-[(4-methoxyphenyl)sulfonylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(4-methoxyphenyl)sulfonylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[(4-methoxyphenyl)sulfonylamino]-2-methylpropanoic acid is COc1ccc(S(=O)(=O)NCC(C)C(=O)O)cc1.
What is the InChIKey of 3-[(4-methoxyphenyl)sulfonylamino]-2-methylpropanoic acid?
The InChIKey is ODEATXOXJXVVEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO5S/c1-8(11(13)14)7-12-18(15,16)10-5-3-9(17-2)4-6-10/h3-6,8,12H,7H2,1-2H3,(H,13,14).
What are the key properties of 3-[(4-methoxyphenyl)sulfonylamino]-2-methylpropanoic acid?
3-[(4-methoxyphenyl)sulfonylamino]-2-methylpropanoic acid has a molecular weight of 273.31 g/mol, XLogP of 0.69, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methoxyphenyl)sulfonylamino]-2-methylpropanoic acid is sourced from PubChem (CID 54144139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).