4-[methyl-(4-methylsulfonylphenyl)sulfonylamino]butanoic acid

C12H17NO6S2 — CID 43244916

IUPAC4-[methyl-(4-methylsulfonylphenyl)sulfonylamino]butanoic acid
SMILESCN(CCCC(=O)O)S(=O)(=O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C12H17NO6S2/c1-13(9-3-4-12(14)15)21(18,19)11-7-5-10(6-8-11)20(2,16)17/h5-8H,3-4,9H2,1-2H3,(H,14,15)
InChIKeyLVWHSYXVOMOHED-UHFFFAOYSA-N
MW335.40 g/mol
LogP0.58
Rot. Bonds7

About 4-[methyl-(4-methylsulfonylphenyl)sulfonylamino]butanoic acid

4-[methyl-(4-methylsulfonylphenyl)sulfonylamino]butanoic acid (PubChem CID 43244916) has the molecular formula C12H17NO6S2 and a molecular weight of 335.40 g/mol. Its IUPAC name is 4-[methyl-(4-methylsulfonylphenyl)sulfonylamino]butanoic acid.

Molecular Properties

Compound Name4-[methyl-(4-methylsulfonylphenyl)sulfonylamino]butanoic acid
PubChem CID43244916
Molecular FormulaC12H17NO6S2
Molecular Weight335.40 g/mol
Exact Mass335.05
IUPAC Name4-[methyl-(4-methylsulfonylphenyl)sulfonylamino]butanoic acid
SMILESCN(CCCC(=O)O)S(=O)(=O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C12H17NO6S2/c1-13(9-3-4-12(14)15)21(18,19)11-7-5-10(6-8-11)20(2,16)17/h5-8H,3-4,9H2,1-2H3,(H,14,15)
InChIKeyLVWHSYXVOMOHED-UHFFFAOYSA-N
XLogP0.58
TPSA108.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[methyl-(1-methylpyrrol-3-yl)sulfonylamino]butanoic acid
CID 43294368
4-[(3-bromo-4-chlorophenyl)sulfonyl-methylamino]butanoic acid
CID 106605185
4-[methyl-[3-(4-methylsulfonylphenoxy)propyl]amino]butanoic acid
CID 119134959
4-[[4-[(Z)-N-ethoxy-C-methylcarbonimidoyl]phenyl]sulfonyl-methylamino]butanoic acid
CID 27718147
4-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]butanoic acid
CID 39424256
4-[[2-[benzenesulfonyl(methyl)amino]acetyl]-methylamino]butanoic acid
CID 119136438
4-[(4-cyano-3-methylphenyl)sulfonyl-methylamino]butanoic acid
CID 106831543
2-[4-[3-(dimethylamino)propyl-methylsulfamoyl]phenyl]acetic acid
CID 63694485
3-[methyl-(4-propanoylphenyl)sulfonylamino]propanoic acid
CID 82164400
3-[4-[2-hydroxyethyl(methyl)sulfamoyl]phenyl]propanoic acid
CID 54876098
4-[methyl-(1-methylpyrazol-4-yl)sulfonylamino]butanoic acid
CID 43361582
5-(4-methylsulfonylphenyl)pentanoic acid
CID 98784573

Frequently Asked Questions

What is the IUPAC name of 4-[methyl-(4-methylsulfonylphenyl)sulfonylamino]butanoic acid?
The IUPAC name of 4-[methyl-(4-methylsulfonylphenyl)sulfonylamino]butanoic acid (CID 43244916) is 4-[methyl-(4-methylsulfonylphenyl)sulfonylamino]butanoic acid.
What is the SMILES notation for 4-[methyl-(4-methylsulfonylphenyl)sulfonylamino]butanoic acid?
The canonical SMILES for 4-[methyl-(4-methylsulfonylphenyl)sulfonylamino]butanoic acid is CN(CCCC(=O)O)S(=O)(=O)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 4-[methyl-(4-methylsulfonylphenyl)sulfonylamino]butanoic acid?
The InChIKey is LVWHSYXVOMOHED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO6S2/c1-13(9-3-4-12(14)15)21(18,19)11-7-5-10(6-8-11)20(2,16)17/h5-8H,3-4,9H2,1-2H3,(H,14,15).
What are the key properties of 4-[methyl-(4-methylsulfonylphenyl)sulfonylamino]butanoic acid?
4-[methyl-(4-methylsulfonylphenyl)sulfonylamino]butanoic acid has a molecular weight of 335.40 g/mol, XLogP of 0.58, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl-(4-methylsulfonylphenyl)sulfonylamino]butanoic acid is sourced from PubChem (CID 43244916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).