2-[(3-methyl-4-propan-2-yloxyphenyl)sulfonylamino]butanoic acid

C14H21NO5S — CID 43470047

IUPAC2-[(3-methyl-4-propan-2-yloxyphenyl)sulfonylamino]butanoic acid
SMILESCCC(NS(=O)(=O)c1ccc(OC(C)C)c(C)c1)C(=O)O
InChIInChI=1S/C14H21NO5S/c1-5-12(14(16)17)15-21(18,19)11-6-7-13(10(4)8-11)20-9(2)3/h6-9,12,15H,5H2,1-4H3,(H,16,17)
InChIKeyKREUQNYOZZGXBW-UHFFFAOYSA-N
MW315.39 g/mol
LogP1.92
Rot. Bonds7

About 2-[(3-methyl-4-propan-2-yloxyphenyl)sulfonylamino]butanoic acid

2-[(3-methyl-4-propan-2-yloxyphenyl)sulfonylamino]butanoic acid (PubChem CID 43470047) has the molecular formula C14H21NO5S and a molecular weight of 315.39 g/mol. Its IUPAC name is 2-[(3-methyl-4-propan-2-yloxyphenyl)sulfonylamino]butanoic acid.

Molecular Properties

Compound Name2-[(3-methyl-4-propan-2-yloxyphenyl)sulfonylamino]butanoic acid
PubChem CID43470047
Molecular FormulaC14H21NO5S
Molecular Weight315.39 g/mol
Exact Mass315.11
IUPAC Name2-[(3-methyl-4-propan-2-yloxyphenyl)sulfonylamino]butanoic acid
SMILESCCC(NS(=O)(=O)c1ccc(OC(C)C)c(C)c1)C(=O)O
InChIInChI=1S/C14H21NO5S/c1-5-12(14(16)17)15-21(18,19)11-6-7-13(10(4)8-11)20-9(2)3/h6-9,12,15H,5H2,1-4H3,(H,16,17)
InChIKeyKREUQNYOZZGXBW-UHFFFAOYSA-N
XLogP1.92
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-methyl-4-propan-2-yloxyphenyl)sulfonylamino]propanoic acid
CID 43362323
3-methyl-N-propan-2-yl-4-propan-2-yloxybenzenesulfonamide
CID 60764228
N-hydroxy-3-methyl-4-propan-2-yloxybenzenesulfonamide
CID 82294732
N-ethyl-3-methyl-4-propan-2-yloxybenzenesulfonamide
CID 43258959
2-[(3-fluoro-4-methoxyphenyl)sulfonylamino]butanoic acid
CID 43415053
ethyl 2-[(3-methyl-4-propan-2-yloxyphenyl)sulfonylamino]acetate
CID 60817410
(2S)-2-[(3,4-dimethylphenyl)sulfonylamino]-3-methylpentanoic acid
CID 61173476
2-[(4-ethoxy-3-methylphenyl)sulfonylamino]propanoic acid
CID 6462452
2-[[7-(1-carboxypropylsulfamoyl)-9-oxofluoren-2-yl]sulfonylamino]butanoic acid
CID 3110544
N-(2-aminoethyl)-3-methyl-4-propan-2-yloxybenzenesulfonamide;hydrochloride
CID 119959966
(2R)-2-[(3,4-dimethylphenyl)sulfonylamino]-4-methylpentanoic acid
CID 42256056
N-(3-hydroxybutyl)-3-methyl-4-propan-2-yloxybenzenesulfonamide
CID 64911448

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methyl-4-propan-2-yloxyphenyl)sulfonylamino]butanoic acid?
The IUPAC name of 2-[(3-methyl-4-propan-2-yloxyphenyl)sulfonylamino]butanoic acid (CID 43470047) is 2-[(3-methyl-4-propan-2-yloxyphenyl)sulfonylamino]butanoic acid.
What is the SMILES notation for 2-[(3-methyl-4-propan-2-yloxyphenyl)sulfonylamino]butanoic acid?
The canonical SMILES for 2-[(3-methyl-4-propan-2-yloxyphenyl)sulfonylamino]butanoic acid is CCC(NS(=O)(=O)c1ccc(OC(C)C)c(C)c1)C(=O)O.
What is the InChIKey of 2-[(3-methyl-4-propan-2-yloxyphenyl)sulfonylamino]butanoic acid?
The InChIKey is KREUQNYOZZGXBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO5S/c1-5-12(14(16)17)15-21(18,19)11-6-7-13(10(4)8-11)20-9(2)3/h6-9,12,15H,5H2,1-4H3,(H,16,17).
What are the key properties of 2-[(3-methyl-4-propan-2-yloxyphenyl)sulfonylamino]butanoic acid?
2-[(3-methyl-4-propan-2-yloxyphenyl)sulfonylamino]butanoic acid has a molecular weight of 315.39 g/mol, XLogP of 1.92, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methyl-4-propan-2-yloxyphenyl)sulfonylamino]butanoic acid is sourced from PubChem (CID 43470047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).