2-[(1-methylpyrrol-3-yl)sulfonylamino]-4-methylsulfonylbutanoic acid

C10H16N2O6S2 — CID 43294342

IUPAC2-[(1-methylpyrrol-3-yl)sulfonylamino]-4-methylsulfonylbutanoic acid
SMILESCn1ccc(S(=O)(=O)NC(CCS(C)(=O)=O)C(=O)O)c1
InChIInChI=1S/C10H16N2O6S2/c1-12-5-3-8(7-12)20(17,18)11-9(10(13)14)4-6-19(2,15)16/h3,5,7,9,11H,4,6H2,1-2H3,(H,13,14)
InChIKeyRBQBCVMXYPZCCL-UHFFFAOYSA-N
MW324.38 g/mol
LogP-0.81
Rot. Bonds7

About 2-[(1-methylpyrrol-3-yl)sulfonylamino]-4-methylsulfonylbutanoic acid

2-[(1-methylpyrrol-3-yl)sulfonylamino]-4-methylsulfonylbutanoic acid (PubChem CID 43294342) has the molecular formula C10H16N2O6S2 and a molecular weight of 324.38 g/mol. Its IUPAC name is 2-[(1-methylpyrrol-3-yl)sulfonylamino]-4-methylsulfonylbutanoic acid.

Molecular Properties

Compound Name2-[(1-methylpyrrol-3-yl)sulfonylamino]-4-methylsulfonylbutanoic acid
PubChem CID43294342
Molecular FormulaC10H16N2O6S2
Molecular Weight324.38 g/mol
Exact Mass324.04
IUPAC Name2-[(1-methylpyrrol-3-yl)sulfonylamino]-4-methylsulfonylbutanoic acid
SMILESCn1ccc(S(=O)(=O)NC(CCS(C)(=O)=O)C(=O)O)c1
InChIInChI=1S/C10H16N2O6S2/c1-12-5-3-8(7-12)20(17,18)11-9(10(13)14)4-6-19(2,15)16/h3,5,7,9,11H,4,6H2,1-2H3,(H,13,14)
InChIKeyRBQBCVMXYPZCCL-UHFFFAOYSA-N
XLogP-0.81
TPSA122.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 5-0.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-methylpyrrol-3-yl)sulfonylamino]-4-methylsulfonylbutanoic acid?
The IUPAC name of 2-[(1-methylpyrrol-3-yl)sulfonylamino]-4-methylsulfonylbutanoic acid (CID 43294342) is 2-[(1-methylpyrrol-3-yl)sulfonylamino]-4-methylsulfonylbutanoic acid.
What is the SMILES notation for 2-[(1-methylpyrrol-3-yl)sulfonylamino]-4-methylsulfonylbutanoic acid?
The canonical SMILES for 2-[(1-methylpyrrol-3-yl)sulfonylamino]-4-methylsulfonylbutanoic acid is Cn1ccc(S(=O)(=O)NC(CCS(C)(=O)=O)C(=O)O)c1.
What is the InChIKey of 2-[(1-methylpyrrol-3-yl)sulfonylamino]-4-methylsulfonylbutanoic acid?
The InChIKey is RBQBCVMXYPZCCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O6S2/c1-12-5-3-8(7-12)20(17,18)11-9(10(13)14)4-6-19(2,15)16/h3,5,7,9,11H,4,6H2,1-2H3,(H,13,14).
What are the key properties of 2-[(1-methylpyrrol-3-yl)sulfonylamino]-4-methylsulfonylbutanoic acid?
2-[(1-methylpyrrol-3-yl)sulfonylamino]-4-methylsulfonylbutanoic acid has a molecular weight of 324.38 g/mol, XLogP of -0.81, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methylpyrrol-3-yl)sulfonylamino]-4-methylsulfonylbutanoic acid is sourced from PubChem (CID 43294342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).