2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-2,2-dioxo-[1,2,5]thiadiazolo[3,4-b]pyridin-1-yl]acetic acid

C20H17N3O6S2 — CID 127030244

IUPAC2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-2,2-dioxo-[1,2,5]thiadiazolo[3,4-b]pyridin-1-yl]acetic acid
SMILESO=C(O)CN1c2cccnc2N(Cc2ccccc2S(=O)(=O)c2ccccc2)S1(=O)=O
InChIInChI=1S/C20H17N3O6S2/c24-19(25)14-22-17-10-6-12-21-20(17)23(31(22,28)29)13-15-7-4-5-11-18(15)30(26,27)16-8-2-1-3-9-16/h1-12H,13-14H2,(H,24,25)
InChIKeyPAQZZOZDTFXOHR-UHFFFAOYSA-N
MW459.51 g/mol
LogP2.07
Rot. Bonds6

About 2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-2,2-dioxo-[1,2,5]thiadiazolo[3,4-b]pyridin-1-yl]acetic acid

2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-2,2-dioxo-[1,2,5]thiadiazolo[3,4-b]pyridin-1-yl]acetic acid (PubChem CID 127030244) has the molecular formula C20H17N3O6S2 and a molecular weight of 459.51 g/mol. Its IUPAC name is 2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-2,2-dioxo-[1,2,5]thiadiazolo[3,4-b]pyridin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-2,2-dioxo-[1,2,5]thiadiazolo[3,4-b]pyridin-1-yl]acetic acid
PubChem CID127030244
Molecular FormulaC20H17N3O6S2
Molecular Weight459.51 g/mol
Exact Mass459.06
IUPAC Name2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-2,2-dioxo-[1,2,5]thiadiazolo[3,4-b]pyridin-1-yl]acetic acid
SMILESO=C(O)CN1c2cccnc2N(Cc2ccccc2S(=O)(=O)c2ccccc2)S1(=O)=O
InChIInChI=1S/C20H17N3O6S2/c24-19(25)14-22-17-10-6-12-21-20(17)23(31(22,28)29)13-15-7-4-5-11-18(15)30(26,27)16-8-2-1-3-9-16/h1-12H,13-14H2,(H,24,25)
InChIKeyPAQZZOZDTFXOHR-UHFFFAOYSA-N
XLogP2.07
TPSA124.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.51
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-2,2-dioxo-[1,2,5]thiadiazolo[3,4-b]pyridin-1-yl]acetic acid?
The IUPAC name of 2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-2,2-dioxo-[1,2,5]thiadiazolo[3,4-b]pyridin-1-yl]acetic acid (CID 127030244) is 2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-2,2-dioxo-[1,2,5]thiadiazolo[3,4-b]pyridin-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-2,2-dioxo-[1,2,5]thiadiazolo[3,4-b]pyridin-1-yl]acetic acid?
The canonical SMILES for 2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-2,2-dioxo-[1,2,5]thiadiazolo[3,4-b]pyridin-1-yl]acetic acid is O=C(O)CN1c2cccnc2N(Cc2ccccc2S(=O)(=O)c2ccccc2)S1(=O)=O.
What is the InChIKey of 2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-2,2-dioxo-[1,2,5]thiadiazolo[3,4-b]pyridin-1-yl]acetic acid?
The InChIKey is PAQZZOZDTFXOHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O6S2/c24-19(25)14-22-17-10-6-12-21-20(17)23(31(22,28)29)13-15-7-4-5-11-18(15)30(26,27)16-8-2-1-3-9-16/h1-12H,13-14H2,(H,24,25).
What are the key properties of 2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-2,2-dioxo-[1,2,5]thiadiazolo[3,4-b]pyridin-1-yl]acetic acid?
2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-2,2-dioxo-[1,2,5]thiadiazolo[3,4-b]pyridin-1-yl]acetic acid has a molecular weight of 459.51 g/mol, XLogP of 2.07, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-2,2-dioxo-[1,2,5]thiadiazolo[3,4-b]pyridin-1-yl]acetic acid is sourced from PubChem (CID 127030244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).