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

C9H15N3O4S2 — CID 43361263

IUPAC2-[(1-methylpyrazol-4-yl)sulfonylamino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NS(=O)(=O)c1cnn(C)c1)C(=O)O
InChIInChI=1S/C9H15N3O4S2/c1-12-6-7(5-10-12)18(15,16)11-8(9(13)14)3-4-17-2/h5-6,8,11H,3-4H2,1-2H3,(H,13,14)
InChIKeyXLLLKHQNFSSOQV-UHFFFAOYSA-N
MW293.37 g/mol
LogP-0.10
Rot. Bonds7

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

2-[(1-methylpyrazol-4-yl)sulfonylamino]-4-methylsulfanylbutanoic acid (PubChem CID 43361263) has the molecular formula C9H15N3O4S2 and a molecular weight of 293.37 g/mol. Its IUPAC name is 2-[(1-methylpyrazol-4-yl)sulfonylamino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[(1-methylpyrazol-4-yl)sulfonylamino]-4-methylsulfanylbutanoic acid
PubChem CID43361263
Molecular FormulaC9H15N3O4S2
Molecular Weight293.37 g/mol
Exact Mass293.05
IUPAC Name2-[(1-methylpyrazol-4-yl)sulfonylamino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NS(=O)(=O)c1cnn(C)c1)C(=O)O
InChIInChI=1S/C9H15N3O4S2/c1-12-6-7(5-10-12)18(15,16)11-8(9(13)14)3-4-17-2/h5-6,8,11H,3-4H2,1-2H3,(H,13,14)
InChIKeyXLLLKHQNFSSOQV-UHFFFAOYSA-N
XLogP-0.10
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 5-0.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[(1-methylpyrazol-4-yl)sulfonylamino]-4-methylsulfanylbutanoic 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-methylsulfanylbutanoic acid?
The IUPAC name of 2-[(1-methylpyrazol-4-yl)sulfonylamino]-4-methylsulfanylbutanoic acid (CID 43361263) is 2-[(1-methylpyrazol-4-yl)sulfonylamino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[(1-methylpyrazol-4-yl)sulfonylamino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[(1-methylpyrazol-4-yl)sulfonylamino]-4-methylsulfanylbutanoic acid is CSCCC(NS(=O)(=O)c1cnn(C)c1)C(=O)O.
What is the InChIKey of 2-[(1-methylpyrazol-4-yl)sulfonylamino]-4-methylsulfanylbutanoic acid?
The InChIKey is XLLLKHQNFSSOQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O4S2/c1-12-6-7(5-10-12)18(15,16)11-8(9(13)14)3-4-17-2/h5-6,8,11H,3-4H2,1-2H3,(H,13,14).
What are the key properties of 2-[(1-methylpyrazol-4-yl)sulfonylamino]-4-methylsulfanylbutanoic acid?
2-[(1-methylpyrazol-4-yl)sulfonylamino]-4-methylsulfanylbutanoic acid has a molecular weight of 293.37 g/mol, XLogP of -0.10, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methylpyrazol-4-yl)sulfonylamino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 43361263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).