3-methyl-3-[(3-sulfamoylphenyl)sulfonylamino]butanoic acid

C11H16N2O6S2 — CID 64670981

IUPAC3-methyl-3-[(3-sulfamoylphenyl)sulfonylamino]butanoic acid
SMILESCC(C)(CC(=O)O)NS(=O)(=O)c1cccc(S(N)(=O)=O)c1
InChIInChI=1S/C11H16N2O6S2/c1-11(2,7-10(14)15)13-21(18,19)9-5-3-4-8(6-9)20(12,16)17/h3-6,13H,7H2,1-2H3,(H,14,15)(H2,12,16,17)
InChIKeyKOIIVPKLIIHPJF-UHFFFAOYSA-N
MW336.39 g/mol
LogP-0.13
Rot. Bonds6

About 3-methyl-3-[(3-sulfamoylphenyl)sulfonylamino]butanoic acid

3-methyl-3-[(3-sulfamoylphenyl)sulfonylamino]butanoic acid (PubChem CID 64670981) has the molecular formula C11H16N2O6S2 and a molecular weight of 336.39 g/mol. Its IUPAC name is 3-methyl-3-[(3-sulfamoylphenyl)sulfonylamino]butanoic acid.

Molecular Properties

Compound Name3-methyl-3-[(3-sulfamoylphenyl)sulfonylamino]butanoic acid
PubChem CID64670981
Molecular FormulaC11H16N2O6S2
Molecular Weight336.39 g/mol
Exact Mass336.04
IUPAC Name3-methyl-3-[(3-sulfamoylphenyl)sulfonylamino]butanoic acid
SMILESCC(C)(CC(=O)O)NS(=O)(=O)c1cccc(S(N)(=O)=O)c1
InChIInChI=1S/C11H16N2O6S2/c1-11(2,7-10(14)15)13-21(18,19)9-5-3-4-8(6-9)20(12,16)17/h3-6,13H,7H2,1-2H3,(H,14,15)(H2,12,16,17)
InChIKeyKOIIVPKLIIHPJF-UHFFFAOYSA-N
XLogP-0.13
TPSA143.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 5-0.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-(benzenesulfonamido)-3-methylbutanamide
CID 104600859
3-[(3,5-dichlorophenyl)sulfonylamino]-3-methylbutanoic acid
CID 64699972
3-methyl-3-[(1-methylpyrrol-3-yl)sulfonylamino]butanoic acid
CID 64671378
3-amino-N-(1-hydroxy-2-methylpropan-2-yl)benzenesulfonamide
CID 43498666
3-N-(1-amino-2,4-dimethylpentan-2-yl)benzene-1,3-disulfonamide;hydrochloride
CID 119985204
benzene-1,3-disulfonamide
CID 3090044
3-amino-N-(2-methylbutan-2-yl)benzenesulfonamide
CID 16790437
3-[[(4-tert-butylbenzoyl)amino]sulfamoyl]benzenesulfonamide
CID 18206920
ethyl 3-(2-methylbutan-2-ylsulfamoyl)benzoate
CID 60610967
3-[(5-chloro-2-methylphenyl)sulfonylamino]-3-methylbutanoic acid
CID 64700558
3-N-methoxybenzene-1,3-disulfonamide
CID 60713608
3-(benzylsulfonylamino)-3-methylbutanoic acid
CID 64700945

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-[(3-sulfamoylphenyl)sulfonylamino]butanoic acid?
The IUPAC name of 3-methyl-3-[(3-sulfamoylphenyl)sulfonylamino]butanoic acid (CID 64670981) is 3-methyl-3-[(3-sulfamoylphenyl)sulfonylamino]butanoic acid.
What is the SMILES notation for 3-methyl-3-[(3-sulfamoylphenyl)sulfonylamino]butanoic acid?
The canonical SMILES for 3-methyl-3-[(3-sulfamoylphenyl)sulfonylamino]butanoic acid is CC(C)(CC(=O)O)NS(=O)(=O)c1cccc(S(N)(=O)=O)c1.
What is the InChIKey of 3-methyl-3-[(3-sulfamoylphenyl)sulfonylamino]butanoic acid?
The InChIKey is KOIIVPKLIIHPJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O6S2/c1-11(2,7-10(14)15)13-21(18,19)9-5-3-4-8(6-9)20(12,16)17/h3-6,13H,7H2,1-2H3,(H,14,15)(H2,12,16,17).
What are the key properties of 3-methyl-3-[(3-sulfamoylphenyl)sulfonylamino]butanoic acid?
3-methyl-3-[(3-sulfamoylphenyl)sulfonylamino]butanoic acid has a molecular weight of 336.39 g/mol, XLogP of -0.13, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-[(3-sulfamoylphenyl)sulfonylamino]butanoic acid is sourced from PubChem (CID 64670981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).