2-[(1,1-dioxothiolan-3-yl)-(1H-pyrazol-4-ylsulfonyl)amino]acetic acid

C9H13N3O6S2 — CID 60916766

IUPAC2-[(1,1-dioxothiolan-3-yl)-(1H-pyrazol-4-ylsulfonyl)amino]acetic acid
SMILESO=C(O)CN(C1CCS(=O)(=O)C1)S(=O)(=O)c1cn[nH]c1
InChIInChI=1S/C9H13N3O6S2/c13-9(14)5-12(7-1-2-19(15,16)6-7)20(17,18)8-3-10-11-4-8/h3-4,7H,1-2,5-6H2,(H,10,11)(H,13,14)
InChIKeyVAIOJUUSFGXIRJ-UHFFFAOYSA-N
MW323.35 g/mol
LogP-1.33
Rot. Bonds5

About 2-[(1,1-dioxothiolan-3-yl)-(1H-pyrazol-4-ylsulfonyl)amino]acetic acid

2-[(1,1-dioxothiolan-3-yl)-(1H-pyrazol-4-ylsulfonyl)amino]acetic acid (PubChem CID 60916766) has the molecular formula C9H13N3O6S2 and a molecular weight of 323.35 g/mol. Its IUPAC name is 2-[(1,1-dioxothiolan-3-yl)-(1H-pyrazol-4-ylsulfonyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(1,1-dioxothiolan-3-yl)-(1H-pyrazol-4-ylsulfonyl)amino]acetic acid
PubChem CID60916766
Molecular FormulaC9H13N3O6S2
Molecular Weight323.35 g/mol
Exact Mass323.02
IUPAC Name2-[(1,1-dioxothiolan-3-yl)-(1H-pyrazol-4-ylsulfonyl)amino]acetic acid
SMILESO=C(O)CN(C1CCS(=O)(=O)C1)S(=O)(=O)c1cn[nH]c1
InChIInChI=1S/C9H13N3O6S2/c13-9(14)5-12(7-1-2-19(15,16)6-7)20(17,18)8-3-10-11-4-8/h3-4,7H,1-2,5-6H2,(H,10,11)(H,13,14)
InChIKeyVAIOJUUSFGXIRJ-UHFFFAOYSA-N
XLogP-1.33
TPSA137.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 5-1.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[(1,1-dioxothiolan-3-yl)-(1H-pyrazol-4-ylsulfonyl)amino]acetic acid with MolForge

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Related Compounds

2-[[(3R)-1,1-dioxothiolan-3-yl]-(4-methoxyphenyl)sulfonylamino]acetic acid
CID 129360384
2-[(1,1-dioxothiolan-3-yl)-(1H-pyrazole-4-carbonyl)amino]acetic acid
CID 60845563
2-[(1,1-dioxothiolan-3-yl)-(1H-pyrazol-4-ylcarbamoyl)amino]acetic acid
CID 61209827
2-[(1,1-dioxothiolan-3-yl)-ethylsulfonylamino]acetic acid
CID 60675324
2-[(1,1-dioxothiolan-3-yl)-(trifluoromethylsulfonyl)amino]acetic acid
CID 54925507
2-[cyclopentylsulfonyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 105360727
N-(8-azabicyclo[3.2.1]octan-3-yl)-N-ethyl-1H-pyrazole-4-sulfonamide
CID 61230576
2-[butylsulfonyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 54918049
2-[(1,1-dioxothiolan-3-yl)-piperidin-1-ylsulfonylamino]acetic acid
CID 60829293
2-[(1,1-dioxothiolan-3-yl)-(2-ethoxy-2-oxoethyl)sulfonylamino]acetic acid
CID 61456599
2-[(1,1-dioxothiolan-3-yl)-(2-methoxyethylsulfamoyl)amino]acetic acid
CID 114814426
2-[(1,1-dioxothiolan-3-yl)-(thiadiazole-5-carbonyl)amino]acetic acid
CID 60845562

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-(1H-pyrazol-4-ylsulfonyl)amino]acetic acid?
The IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-(1H-pyrazol-4-ylsulfonyl)amino]acetic acid (CID 60916766) is 2-[(1,1-dioxothiolan-3-yl)-(1H-pyrazol-4-ylsulfonyl)amino]acetic acid.
What is the SMILES notation for 2-[(1,1-dioxothiolan-3-yl)-(1H-pyrazol-4-ylsulfonyl)amino]acetic acid?
The canonical SMILES for 2-[(1,1-dioxothiolan-3-yl)-(1H-pyrazol-4-ylsulfonyl)amino]acetic acid is O=C(O)CN(C1CCS(=O)(=O)C1)S(=O)(=O)c1cn[nH]c1.
What is the InChIKey of 2-[(1,1-dioxothiolan-3-yl)-(1H-pyrazol-4-ylsulfonyl)amino]acetic acid?
The InChIKey is VAIOJUUSFGXIRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O6S2/c13-9(14)5-12(7-1-2-19(15,16)6-7)20(17,18)8-3-10-11-4-8/h3-4,7H,1-2,5-6H2,(H,10,11)(H,13,14).
What are the key properties of 2-[(1,1-dioxothiolan-3-yl)-(1H-pyrazol-4-ylsulfonyl)amino]acetic acid?
2-[(1,1-dioxothiolan-3-yl)-(1H-pyrazol-4-ylsulfonyl)amino]acetic acid has a molecular weight of 323.35 g/mol, XLogP of -1.33, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxothiolan-3-yl)-(1H-pyrazol-4-ylsulfonyl)amino]acetic acid is sourced from PubChem (CID 60916766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).