4-[[1-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxy]-2-methylpropan-2-yl]carbamoyl]pyridine-2-sulfinic acid

C17H19N5O6S2 — CID 90372511

IUPAC4-[[1-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxy]-2-methylpropan-2-yl]carbamoyl]pyridine-2-sulfinic acid
SMILESCC(C)(COc1cccc2c1C(N)=NS(=O)(=O)N2)NC(=O)c1ccnc(S(=O)O)c1
InChIInChI=1S/C17H19N5O6S2/c1-17(2,20-16(23)10-6-7-19-13(8-10)29(24)25)9-28-12-5-3-4-11-14(12)15(18)22-30(26,27)21-11/h3-8,21H,9H2,1-2H3,(H2,18,22)(H,20,23)(H,24,25)
InChIKeyVWINIUDFBGAMNV-UHFFFAOYSA-N
MW453.50 g/mol
LogP0.63
Rot. Bonds6

About 4-[[1-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxy]-2-methylpropan-2-yl]carbamoyl]pyridine-2-sulfinic acid

4-[[1-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxy]-2-methylpropan-2-yl]carbamoyl]pyridine-2-sulfinic acid (PubChem CID 90372511) has the molecular formula C17H19N5O6S2 and a molecular weight of 453.50 g/mol. Its IUPAC name is 4-[[1-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxy]-2-methylpropan-2-yl]carbamoyl]pyridine-2-sulfinic acid.

Molecular Properties

Compound Name4-[[1-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxy]-2-methylpropan-2-yl]carbamoyl]pyridine-2-sulfinic acid
PubChem CID90372511
Molecular FormulaC17H19N5O6S2
Molecular Weight453.50 g/mol
Exact Mass453.08
IUPAC Name4-[[1-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxy]-2-methylpropan-2-yl]carbamoyl]pyridine-2-sulfinic acid
SMILESCC(C)(COc1cccc2c1C(N)=NS(=O)(=O)N2)NC(=O)c1ccnc(S(=O)O)c1
InChIInChI=1S/C17H19N5O6S2/c1-17(2,20-16(23)10-6-7-19-13(8-10)29(24)25)9-28-12-5-3-4-11-14(12)15(18)22-30(26,27)21-11/h3-8,21H,9H2,1-2H3,(H2,18,22)(H,20,23)(H,24,25)
InChIKeyVWINIUDFBGAMNV-UHFFFAOYSA-N
XLogP0.63
TPSA173.07 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 50.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Analyze 4-[[1-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxy]-2-methylpropan-2-yl]carbamoyl]pyridine-2-sulfinic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxy]-2-methylpropan-2-yl]carbamoyl]pyridine-2-sulfinic acid?
The IUPAC name of 4-[[1-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxy]-2-methylpropan-2-yl]carbamoyl]pyridine-2-sulfinic acid (CID 90372511) is 4-[[1-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxy]-2-methylpropan-2-yl]carbamoyl]pyridine-2-sulfinic acid.
What is the SMILES notation for 4-[[1-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxy]-2-methylpropan-2-yl]carbamoyl]pyridine-2-sulfinic acid?
The canonical SMILES for 4-[[1-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxy]-2-methylpropan-2-yl]carbamoyl]pyridine-2-sulfinic acid is CC(C)(COc1cccc2c1C(N)=NS(=O)(=O)N2)NC(=O)c1ccnc(S(=O)O)c1.
What is the InChIKey of 4-[[1-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxy]-2-methylpropan-2-yl]carbamoyl]pyridine-2-sulfinic acid?
The InChIKey is VWINIUDFBGAMNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O6S2/c1-17(2,20-16(23)10-6-7-19-13(8-10)29(24)25)9-28-12-5-3-4-11-14(12)15(18)22-30(26,27)21-11/h3-8,21H,9H2,1-2H3,(H2,18,22)(H,20,23)(H,24,25).
What are the key properties of 4-[[1-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxy]-2-methylpropan-2-yl]carbamoyl]pyridine-2-sulfinic acid?
4-[[1-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxy]-2-methylpropan-2-yl]carbamoyl]pyridine-2-sulfinic acid has a molecular weight of 453.50 g/mol, XLogP of 0.63, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxy]-2-methylpropan-2-yl]carbamoyl]pyridine-2-sulfinic acid is sourced from PubChem (CID 90372511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).