2-ethyl-4-[(4-methoxyphenyl)sulfonylamino]butanoic acid

C13H19NO5S — CID 138045011

IUPAC2-ethyl-4-[(4-methoxyphenyl)sulfonylamino]butanoic acid
SMILESCCC(CCNS(=O)(=O)c1ccc(OC)cc1)C(=O)O
InChIInChI=1S/C13H19NO5S/c1-3-10(13(15)16)8-9-14-20(17,18)12-6-4-11(19-2)5-7-12/h4-7,10,14H,3,8-9H2,1-2H3,(H,15,16)
InChIKeyPGMRNKIASQPNSI-UHFFFAOYSA-N
MW301.36 g/mol
LogP1.47
Rot. Bonds8

About 2-ethyl-4-[(4-methoxyphenyl)sulfonylamino]butanoic acid

2-ethyl-4-[(4-methoxyphenyl)sulfonylamino]butanoic acid (PubChem CID 138045011) has the molecular formula C13H19NO5S and a molecular weight of 301.36 g/mol. Its IUPAC name is 2-ethyl-4-[(4-methoxyphenyl)sulfonylamino]butanoic acid.

Molecular Properties

Compound Name2-ethyl-4-[(4-methoxyphenyl)sulfonylamino]butanoic acid
PubChem CID138045011
Molecular FormulaC13H19NO5S
Molecular Weight301.36 g/mol
Exact Mass301.10
IUPAC Name2-ethyl-4-[(4-methoxyphenyl)sulfonylamino]butanoic acid
SMILESCCC(CCNS(=O)(=O)c1ccc(OC)cc1)C(=O)O
InChIInChI=1S/C13H19NO5S/c1-3-10(13(15)16)8-9-14-20(17,18)12-6-4-11(19-2)5-7-12/h4-7,10,14H,3,8-9H2,1-2H3,(H,15,16)
InChIKeyPGMRNKIASQPNSI-UHFFFAOYSA-N
XLogP1.47
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.36
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-methoxy-N-[3-[(4-methoxyphenyl)sulfonylamino]pentyl]benzenesulfonamide
CID 3409975
N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide
CID 2055080
3-[(4-methoxyphenyl)sulfonylamino]-2-methylpropanoic acid
CID 54144139
(2R)-2-[(4-methoxyphenyl)sulfonylamino]butanoic acid
CID 773559
4-methoxy-N-[3-[(4-methoxyphenyl)sulfonylamino]propyl]benzenesulfonamide
CID 2164945
6-[(4-methoxyphenyl)sulfonylamino]-4-oxohexanoic acid
CID 18725228
N-(3-chloro-4-methoxybutyl)-4-methoxybenzenesulfonamide
CID 106245506
N-(3-aminobutyl)-4-(4-methoxyphenoxy)benzenesulfonamide
CID 119972545
3-[(4-methoxyphenyl)sulfonylamino]-N-methylpropanamide
CID 17192561
6-[(4-methoxyphenyl)sulfonylamino]-2-(3-pyridin-3-ylpropyl)hexanoic acid
CID 10319970
2-[[(4-methoxy-3-methylphenyl)sulfonylamino]methyl]butanoic acid
CID 65222500
N-(3-hydroxypentyl)-4-(2-methoxyethoxy)benzenesulfonamide
CID 115747265

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-[(4-methoxyphenyl)sulfonylamino]butanoic acid?
The IUPAC name of 2-ethyl-4-[(4-methoxyphenyl)sulfonylamino]butanoic acid (CID 138045011) is 2-ethyl-4-[(4-methoxyphenyl)sulfonylamino]butanoic acid.
What is the SMILES notation for 2-ethyl-4-[(4-methoxyphenyl)sulfonylamino]butanoic acid?
The canonical SMILES for 2-ethyl-4-[(4-methoxyphenyl)sulfonylamino]butanoic acid is CCC(CCNS(=O)(=O)c1ccc(OC)cc1)C(=O)O.
What is the InChIKey of 2-ethyl-4-[(4-methoxyphenyl)sulfonylamino]butanoic acid?
The InChIKey is PGMRNKIASQPNSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO5S/c1-3-10(13(15)16)8-9-14-20(17,18)12-6-4-11(19-2)5-7-12/h4-7,10,14H,3,8-9H2,1-2H3,(H,15,16).
What are the key properties of 2-ethyl-4-[(4-methoxyphenyl)sulfonylamino]butanoic acid?
2-ethyl-4-[(4-methoxyphenyl)sulfonylamino]butanoic acid has a molecular weight of 301.36 g/mol, XLogP of 1.47, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-[(4-methoxyphenyl)sulfonylamino]butanoic acid is sourced from PubChem (CID 138045011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).