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

C9H15N3O6S2 — CID 104709514

IUPAC2-[(2-methylpyrazol-3-yl)sulfonylamino]-4-methylsulfonylbutanoic acid
SMILESCn1nccc1S(=O)(=O)NC(CCS(C)(=O)=O)C(=O)O
InChIInChI=1S/C9H15N3O6S2/c1-12-8(3-5-10-12)20(17,18)11-7(9(13)14)4-6-19(2,15)16/h3,5,7,11H,4,6H2,1-2H3,(H,13,14)
InChIKeyIESXRMKRPMKDSM-UHFFFAOYSA-N
MW325.37 g/mol
LogP-1.41
Rot. Bonds7

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

2-[(2-methylpyrazol-3-yl)sulfonylamino]-4-methylsulfonylbutanoic acid (PubChem CID 104709514) has the molecular formula C9H15N3O6S2 and a molecular weight of 325.37 g/mol. Its IUPAC name is 2-[(2-methylpyrazol-3-yl)sulfonylamino]-4-methylsulfonylbutanoic acid.

Molecular Properties

Compound Name2-[(2-methylpyrazol-3-yl)sulfonylamino]-4-methylsulfonylbutanoic acid
PubChem CID104709514
Molecular FormulaC9H15N3O6S2
Molecular Weight325.37 g/mol
Exact Mass325.04
IUPAC Name2-[(2-methylpyrazol-3-yl)sulfonylamino]-4-methylsulfonylbutanoic acid
SMILESCn1nccc1S(=O)(=O)NC(CCS(C)(=O)=O)C(=O)O
InChIInChI=1S/C9H15N3O6S2/c1-12-8(3-5-10-12)20(17,18)11-7(9(13)14)4-6-19(2,15)16/h3,5,7,11H,4,6H2,1-2H3,(H,13,14)
InChIKeyIESXRMKRPMKDSM-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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpyrazol-3-yl)sulfonylamino]-4-methylsulfonylbutanoic acid?
The IUPAC name of 2-[(2-methylpyrazol-3-yl)sulfonylamino]-4-methylsulfonylbutanoic acid (CID 104709514) is 2-[(2-methylpyrazol-3-yl)sulfonylamino]-4-methylsulfonylbutanoic acid.
What is the SMILES notation for 2-[(2-methylpyrazol-3-yl)sulfonylamino]-4-methylsulfonylbutanoic acid?
The canonical SMILES for 2-[(2-methylpyrazol-3-yl)sulfonylamino]-4-methylsulfonylbutanoic acid is Cn1nccc1S(=O)(=O)NC(CCS(C)(=O)=O)C(=O)O.
What is the InChIKey of 2-[(2-methylpyrazol-3-yl)sulfonylamino]-4-methylsulfonylbutanoic acid?
The InChIKey is IESXRMKRPMKDSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O6S2/c1-12-8(3-5-10-12)20(17,18)11-7(9(13)14)4-6-19(2,15)16/h3,5,7,11H,4,6H2,1-2H3,(H,13,14).
What are the key properties of 2-[(2-methylpyrazol-3-yl)sulfonylamino]-4-methylsulfonylbutanoic acid?
2-[(2-methylpyrazol-3-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-[(2-methylpyrazol-3-yl)sulfonylamino]-4-methylsulfonylbutanoic acid is sourced from PubChem (CID 104709514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).