3-methyl-3-[(1-methylpyrrol-3-yl)sulfonylamino]butanoic acid

C10H16N2O4S — CID 64671378

IUPAC3-methyl-3-[(1-methylpyrrol-3-yl)sulfonylamino]butanoic acid
SMILESCn1ccc(S(=O)(=O)NC(C)(C)CC(=O)O)c1
InChIInChI=1S/C10H16N2O4S/c1-10(2,6-9(13)14)11-17(15,16)8-4-5-12(3)7-8/h4-5,7,11H,6H2,1-3H3,(H,13,14)
InChIKeyCMNXRTFFTXSINZ-UHFFFAOYSA-N
MW260.31 g/mol
LogP0.56
Rot. Bonds5

About 3-methyl-3-[(1-methylpyrrol-3-yl)sulfonylamino]butanoic acid

3-methyl-3-[(1-methylpyrrol-3-yl)sulfonylamino]butanoic acid (PubChem CID 64671378) has the molecular formula C10H16N2O4S and a molecular weight of 260.31 g/mol. Its IUPAC name is 3-methyl-3-[(1-methylpyrrol-3-yl)sulfonylamino]butanoic acid.

Molecular Properties

Compound Name3-methyl-3-[(1-methylpyrrol-3-yl)sulfonylamino]butanoic acid
PubChem CID64671378
Molecular FormulaC10H16N2O4S
Molecular Weight260.31 g/mol
Exact Mass260.08
IUPAC Name3-methyl-3-[(1-methylpyrrol-3-yl)sulfonylamino]butanoic acid
SMILESCn1ccc(S(=O)(=O)NC(C)(C)CC(=O)O)c1
InChIInChI=1S/C10H16N2O4S/c1-10(2,6-9(13)14)11-17(15,16)8-4-5-12(3)7-8/h4-5,7,11H,6H2,1-3H3,(H,13,14)
InChIKeyCMNXRTFFTXSINZ-UHFFFAOYSA-N
XLogP0.56
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.31
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1-hydroxy-2-methylpropan-2-yl)-1-methylpyrrole-3-sulfonamide
CID 43501788
N-(1-amino-2-methylpropan-2-yl)-1-methylpyrrole-3-sulfonamide
CID 63194324
3-hydroxy-3-methyl-4-[(1-methylpyrrol-3-yl)sulfonylamino]butanoic acid
CID 66002746
3-methyl-3-[(3-sulfamoylphenyl)sulfonylamino]butanoic acid
CID 64670981
3-[(3,5-dichlorophenyl)sulfonylamino]-3-methylbutanoic acid
CID 64699972
2-ethyl-2-[[(1-methylpyrrol-3-yl)sulfonylamino]methyl]butanoic acid
CID 113308523
2-methyl-3-[(1-methylpyrrol-3-yl)sulfonylamino]propanoic acid
CID 62675008
1-methylpyrrole-3-sulfonohydrazide
CID 82280503
3-methyl-3-(1-methylpyrrol-3-yl)butanoic acid
CID 82490705
3-(benzenesulfonamido)-3-methylbutanamide
CID 104600859
2-hydroxy-4-[(1-methylpyrrol-3-yl)sulfonylamino]butanoic acid
CID 107835273
(2R)-4-hydroxy-2-[(1-methylpyrrol-3-yl)sulfonylamino]butanoic acid
CID 107824095

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-[(1-methylpyrrol-3-yl)sulfonylamino]butanoic acid?
The IUPAC name of 3-methyl-3-[(1-methylpyrrol-3-yl)sulfonylamino]butanoic acid (CID 64671378) is 3-methyl-3-[(1-methylpyrrol-3-yl)sulfonylamino]butanoic acid.
What is the SMILES notation for 3-methyl-3-[(1-methylpyrrol-3-yl)sulfonylamino]butanoic acid?
The canonical SMILES for 3-methyl-3-[(1-methylpyrrol-3-yl)sulfonylamino]butanoic acid is Cn1ccc(S(=O)(=O)NC(C)(C)CC(=O)O)c1.
What is the InChIKey of 3-methyl-3-[(1-methylpyrrol-3-yl)sulfonylamino]butanoic acid?
The InChIKey is CMNXRTFFTXSINZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O4S/c1-10(2,6-9(13)14)11-17(15,16)8-4-5-12(3)7-8/h4-5,7,11H,6H2,1-3H3,(H,13,14).
What are the key properties of 3-methyl-3-[(1-methylpyrrol-3-yl)sulfonylamino]butanoic acid?
3-methyl-3-[(1-methylpyrrol-3-yl)sulfonylamino]butanoic acid has a molecular weight of 260.31 g/mol, XLogP of 0.56, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-[(1-methylpyrrol-3-yl)sulfonylamino]butanoic acid is sourced from PubChem (CID 64671378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).