2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]pyrazol-1-yl]acetic acid

C9H13N3O6S2 — CID 43581519

IUPAC2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]pyrazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(S(=O)(=O)N2CCS(=O)(=O)CC2)cn1
InChIInChI=1S/C9H13N3O6S2/c13-9(14)7-11-6-8(5-10-11)20(17,18)12-1-3-19(15,16)4-2-12/h5-6H,1-4,7H2,(H,13,14)
InChIKeyHKQNNNQJOVZODM-UHFFFAOYSA-N
MW323.35 g/mol
LogP-1.61
Rot. Bonds4

About 2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]pyrazol-1-yl]acetic acid

2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]pyrazol-1-yl]acetic acid (PubChem CID 43581519) has the molecular formula C9H13N3O6S2 and a molecular weight of 323.35 g/mol. Its IUPAC name is 2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]pyrazol-1-yl]acetic acid
PubChem CID43581519
Molecular FormulaC9H13N3O6S2
Molecular Weight323.35 g/mol
Exact Mass323.02
IUPAC Name2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]pyrazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(S(=O)(=O)N2CCS(=O)(=O)CC2)cn1
InChIInChI=1S/C9H13N3O6S2/c13-9(14)7-11-6-8(5-10-11)20(17,18)12-1-3-19(15,16)4-2-12/h5-6H,1-4,7H2,(H,13,14)
InChIKeyHKQNNNQJOVZODM-UHFFFAOYSA-N
XLogP-1.61
TPSA126.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 5-1.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-(4-methylpiperidin-1-yl)sulfonylpyrazol-1-yl]acetic acid
CID 43510969
2-[4-[(3S)-3-hydroxypyrrolidin-1-yl]sulfonylpyrazol-1-yl]acetic acid
CID 94895656
2-[4-(3-hydroxypiperidin-1-yl)sulfonylpyrazol-1-yl]acetic acid
CID 43511219
2-[4-(3-aminopiperidin-1-yl)sulfonylpyrazol-1-yl]acetic acid
CID 61403798
2-[4-(3-methylpiperidin-1-yl)sulfonylpyrazol-1-yl]acetic acid
CID 43510995
2-[4-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]pyrazol-1-yl]acetic acid
CID 114408416
2-[4-(2-cyanomorpholin-4-yl)sulfonylpyrazol-1-yl]acetic acid
CID 79675332
2-[4-[3-(triazol-1-yl)piperidin-1-yl]sulfonylpyrazol-1-yl]acetic acid
CID 146092778
2-[4-(3-methylmorpholin-4-yl)sulfonylpyrazol-1-yl]acetic acid
CID 43542000
2-[4-[(3-methylcyclobutyl)sulfamoyl]pyrazol-1-yl]acetic acid
CID 113467121
2-[4-(methoxysulfamoyl)pyrazol-1-yl]acetic acid
CID 64973990
2-[4-(2-hydroxyethylsulfamoyl)pyrazol-1-yl]acetic acid
CID 43511212

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]pyrazol-1-yl]acetic acid (CID 43581519) is 2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]pyrazol-1-yl]acetic acid is O=C(O)Cn1cc(S(=O)(=O)N2CCS(=O)(=O)CC2)cn1.
What is the InChIKey of 2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]pyrazol-1-yl]acetic acid?
The InChIKey is HKQNNNQJOVZODM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O6S2/c13-9(14)7-11-6-8(5-10-11)20(17,18)12-1-3-19(15,16)4-2-12/h5-6H,1-4,7H2,(H,13,14).
What are the key properties of 2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]pyrazol-1-yl]acetic acid?
2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]pyrazol-1-yl]acetic acid has a molecular weight of 323.35 g/mol, XLogP of -1.61, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]pyrazol-1-yl]acetic acid is sourced from PubChem (CID 43581519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).