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

C9H15N3O6S2 — CID 43361440

IUPAC2-[(1-methylpyrazol-4-yl)sulfonylamino]-4-methylsulfonylbutanoic acid
SMILESCn1cc(S(=O)(=O)NC(CCS(C)(=O)=O)C(=O)O)cn1
InChIInChI=1S/C9H15N3O6S2/c1-12-6-7(5-10-12)20(17,18)11-8(9(13)14)3-4-19(2,15)16/h5-6,8,11H,3-4H2,1-2H3,(H,13,14)
InChIKeyQJGJVHQKSRCETR-UHFFFAOYSA-N
MW325.37 g/mol
LogP-1.41
Rot. Bonds7

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

2-[(1-methylpyrazol-4-yl)sulfonylamino]-4-methylsulfonylbutanoic acid (PubChem CID 43361440) has the molecular formula C9H15N3O6S2 and a molecular weight of 325.37 g/mol. Its IUPAC name is 2-[(1-methylpyrazol-4-yl)sulfonylamino]-4-methylsulfonylbutanoic acid.

Molecular Properties

Compound Name2-[(1-methylpyrazol-4-yl)sulfonylamino]-4-methylsulfonylbutanoic acid
PubChem CID43361440
Molecular FormulaC9H15N3O6S2
Molecular Weight325.37 g/mol
Exact Mass325.04
IUPAC Name2-[(1-methylpyrazol-4-yl)sulfonylamino]-4-methylsulfonylbutanoic acid
SMILESCn1cc(S(=O)(=O)NC(CCS(C)(=O)=O)C(=O)O)cn1
InChIInChI=1S/C9H15N3O6S2/c1-12-6-7(5-10-12)20(17,18)11-8(9(13)14)3-4-19(2,15)16/h5-6,8,11H,3-4H2,1-2H3,(H,13,14)
InChIKeyQJGJVHQKSRCETR-UHFFFAOYSA-N
XLogP-1.41
TPSA135.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 5-1.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[(1-methylpyrazol-4-yl)sulfonylamino]-4-methylsulfonylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(1-methylpyrazol-4-yl)sulfonylamino]-4-methylsulfonylbutanoic acid?
The IUPAC name of 2-[(1-methylpyrazol-4-yl)sulfonylamino]-4-methylsulfonylbutanoic acid (CID 43361440) is 2-[(1-methylpyrazol-4-yl)sulfonylamino]-4-methylsulfonylbutanoic acid.
What is the SMILES notation for 2-[(1-methylpyrazol-4-yl)sulfonylamino]-4-methylsulfonylbutanoic acid?
The canonical SMILES for 2-[(1-methylpyrazol-4-yl)sulfonylamino]-4-methylsulfonylbutanoic acid is Cn1cc(S(=O)(=O)NC(CCS(C)(=O)=O)C(=O)O)cn1.
What is the InChIKey of 2-[(1-methylpyrazol-4-yl)sulfonylamino]-4-methylsulfonylbutanoic acid?
The InChIKey is QJGJVHQKSRCETR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O6S2/c1-12-6-7(5-10-12)20(17,18)11-8(9(13)14)3-4-19(2,15)16/h5-6,8,11H,3-4H2,1-2H3,(H,13,14).
What are the key properties of 2-[(1-methylpyrazol-4-yl)sulfonylamino]-4-methylsulfonylbutanoic acid?
2-[(1-methylpyrazol-4-yl)sulfonylamino]-4-methylsulfonylbutanoic acid has a molecular weight of 325.37 g/mol, XLogP of -1.41, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methylpyrazol-4-yl)sulfonylamino]-4-methylsulfonylbutanoic acid is sourced from PubChem (CID 43361440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).