2-[[(4-methoxy-3-methylphenyl)sulfonylamino]methyl]butanoic acid

C13H19NO5S — CID 65222500

IUPAC2-[[(4-methoxy-3-methylphenyl)sulfonylamino]methyl]butanoic acid
SMILESCCC(CNS(=O)(=O)c1ccc(OC)c(C)c1)C(=O)O
InChIInChI=1S/C13H19NO5S/c1-4-10(13(15)16)8-14-20(17,18)11-5-6-12(19-3)9(2)7-11/h5-7,10,14H,4,8H2,1-3H3,(H,15,16)
InChIKeyRKWFFVKMJDHLPZ-UHFFFAOYSA-N
MW301.36 g/mol
LogP1.39
Rot. Bonds7

About 2-[[(4-methoxy-3-methylphenyl)sulfonylamino]methyl]butanoic acid

2-[[(4-methoxy-3-methylphenyl)sulfonylamino]methyl]butanoic acid (PubChem CID 65222500) has the molecular formula C13H19NO5S and a molecular weight of 301.36 g/mol. Its IUPAC name is 2-[[(4-methoxy-3-methylphenyl)sulfonylamino]methyl]butanoic acid.

Molecular Properties

Compound Name2-[[(4-methoxy-3-methylphenyl)sulfonylamino]methyl]butanoic acid
PubChem CID65222500
Molecular FormulaC13H19NO5S
Molecular Weight301.36 g/mol
Exact Mass301.10
IUPAC Name2-[[(4-methoxy-3-methylphenyl)sulfonylamino]methyl]butanoic acid
SMILESCCC(CNS(=O)(=O)c1ccc(OC)c(C)c1)C(=O)O
InChIInChI=1S/C13H19NO5S/c1-4-10(13(15)16)8-14-20(17,18)11-5-6-12(19-3)9(2)7-11/h5-7,10,14H,4,8H2,1-3H3,(H,15,16)
InChIKeyRKWFFVKMJDHLPZ-UHFFFAOYSA-N
XLogP1.39
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.36
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-ethylbutyl)-4-methoxy-3-methylbenzenesulfonamide
CID 115613367
N-(3-hydroxy-2-methylpropyl)-4-methoxy-3-methylbenzenesulfonamide
CID 65034163
N-(3,3-difluoro-2-hydroxypropyl)-4-methoxy-3-methylbenzenesulfonamide
CID 103836926
2-[[(3,4-dichlorophenyl)sulfonylamino]methyl]butanoic acid
CID 65222683
N-(2-ethyl-2-hydroxybutyl)-4-methoxy-3-methylbenzenesulfonamide
CID 65113407
2-[2-[(4-methoxy-3-methylphenyl)sulfonylamino]ethoxy]acetic acid
CID 79456556
N-(2-amino-2-cyclopropylethyl)-4-methoxy-3-methylbenzenesulfonamide
CID 115301370
5-[[(4-methoxy-3-methylphenyl)sulfonylamino]methyl]benzene-1,3-dicarboxylic acid
CID 23517612
2-[[(4-hydroxy-3-nitrophenyl)sulfonylamino]methyl]butanoic acid
CID 65222533
4-methoxy-3-methyl-N-(2-piperidin-1-ylpropyl)benzenesulfonamide
CID 112502382
N-[2-(ethylamino)ethyl]-4-methoxy-3-methylbenzenesulfonamide;hydrochloride
CID 119973818
N-[2-(furan-2-yl)-2-methoxyethyl]-4-methoxy-3-methylbenzenesulfonamide
CID 121145624

Frequently Asked Questions

What is the IUPAC name of 2-[[(4-methoxy-3-methylphenyl)sulfonylamino]methyl]butanoic acid?
The IUPAC name of 2-[[(4-methoxy-3-methylphenyl)sulfonylamino]methyl]butanoic acid (CID 65222500) is 2-[[(4-methoxy-3-methylphenyl)sulfonylamino]methyl]butanoic acid.
What is the SMILES notation for 2-[[(4-methoxy-3-methylphenyl)sulfonylamino]methyl]butanoic acid?
The canonical SMILES for 2-[[(4-methoxy-3-methylphenyl)sulfonylamino]methyl]butanoic acid is CCC(CNS(=O)(=O)c1ccc(OC)c(C)c1)C(=O)O.
What is the InChIKey of 2-[[(4-methoxy-3-methylphenyl)sulfonylamino]methyl]butanoic acid?
The InChIKey is RKWFFVKMJDHLPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO5S/c1-4-10(13(15)16)8-14-20(17,18)11-5-6-12(19-3)9(2)7-11/h5-7,10,14H,4,8H2,1-3H3,(H,15,16).
What are the key properties of 2-[[(4-methoxy-3-methylphenyl)sulfonylamino]methyl]butanoic acid?
2-[[(4-methoxy-3-methylphenyl)sulfonylamino]methyl]butanoic acid has a molecular weight of 301.36 g/mol, XLogP of 1.39, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-methoxy-3-methylphenyl)sulfonylamino]methyl]butanoic acid is sourced from PubChem (CID 65222500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).