4-(4-methoxy-N-methylsulfonylanilino)butanoic acid

C12H17NO5S — CID 50891341

IUPAC4-(4-methoxy-N-methylsulfonylanilino)butanoic acid
SMILESCOc1ccc(N(CCCC(=O)O)S(C)(=O)=O)cc1
InChIInChI=1S/C12H17NO5S/c1-18-11-7-5-10(6-8-11)13(19(2,16)17)9-3-4-12(14)15/h5-8H,3-4,9H2,1-2H3,(H,14,15)
InChIKeyGRBOPQHXSGEWPI-UHFFFAOYSA-N
MW287.34 g/mol
LogP1.33
Rot. Bonds7

About 4-(4-methoxy-N-methylsulfonylanilino)butanoic acid

4-(4-methoxy-N-methylsulfonylanilino)butanoic acid (PubChem CID 50891341) has the molecular formula C12H17NO5S and a molecular weight of 287.34 g/mol. Its IUPAC name is 4-(4-methoxy-N-methylsulfonylanilino)butanoic acid.

Molecular Properties

Compound Name4-(4-methoxy-N-methylsulfonylanilino)butanoic acid
PubChem CID50891341
Molecular FormulaC12H17NO5S
Molecular Weight287.34 g/mol
Exact Mass287.08
IUPAC Name4-(4-methoxy-N-methylsulfonylanilino)butanoic acid
SMILESCOc1ccc(N(CCCC(=O)O)S(C)(=O)=O)cc1
InChIInChI=1S/C12H17NO5S/c1-18-11-7-5-10(6-8-11)13(19(2,16)17)9-3-4-12(14)15/h5-8H,3-4,9H2,1-2H3,(H,14,15)
InChIKeyGRBOPQHXSGEWPI-UHFFFAOYSA-N
XLogP1.33
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(N-methylsulfonylanilino)butanoic acid
CID 50889586
N-(2,4-dimethylpentan-3-yl)-4-(4-methoxy-N-methylsulfonylanilino)butanamide
CID 53286587
4-(4-bromo-N-methylsulfonylanilino)butanoic acid
CID 50890894
4-(4-methoxy-N-methylsulfonylanilino)-N-(3-methylbutan-2-yl)butanamide
CID 133250137
N-(4-methoxyphenyl)-N-(4-morpholin-4-yl-4-oxobutyl)methanesulfonamide
CID 53286652
4-(N-(2,5-dichlorophenyl)sulfonyl-4-methoxyanilino)butanoic acid
CID 50891450
4-(4-methoxy-N-methylsulfonylanilino)-N-(4-methyl-4-phenylpentan-2-yl)butanamide
CID 133202217
N-(3,4-dimethoxyphenyl)-4-(4-methoxy-N-methylsulfonylanilino)butanamide
CID 53286923
N-butyl-3-(4-methoxy-N-methylsulfonylanilino)propanamide
CID 113144672
4-(4-methoxy-N-methylsulfonylanilino)-N-[1-(4-methylsulfonylphenyl)ethyl]butanamide
CID 133165753
N-[1-(4-ethylphenyl)ethyl]-4-(4-methoxy-N-methylsulfonylanilino)butanamide
CID 133199763
4-(4-methoxy-N-methylsulfonylanilino)-N-[1-(2-methylphenyl)ethyl]butanamide
CID 133230757

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxy-N-methylsulfonylanilino)butanoic acid?
The IUPAC name of 4-(4-methoxy-N-methylsulfonylanilino)butanoic acid (CID 50891341) is 4-(4-methoxy-N-methylsulfonylanilino)butanoic acid.
What is the SMILES notation for 4-(4-methoxy-N-methylsulfonylanilino)butanoic acid?
The canonical SMILES for 4-(4-methoxy-N-methylsulfonylanilino)butanoic acid is COc1ccc(N(CCCC(=O)O)S(C)(=O)=O)cc1.
What is the InChIKey of 4-(4-methoxy-N-methylsulfonylanilino)butanoic acid?
The InChIKey is GRBOPQHXSGEWPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO5S/c1-18-11-7-5-10(6-8-11)13(19(2,16)17)9-3-4-12(14)15/h5-8H,3-4,9H2,1-2H3,(H,14,15).
What are the key properties of 4-(4-methoxy-N-methylsulfonylanilino)butanoic acid?
4-(4-methoxy-N-methylsulfonylanilino)butanoic acid has a molecular weight of 287.34 g/mol, XLogP of 1.33, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxy-N-methylsulfonylanilino)butanoic acid is sourced from PubChem (CID 50891341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).