3-[1-(3-methylbutyl)-2,4-dioxo-3-pyridinyl]-1,1-dioxo-7-(sulfamoylamino)-4H-1λ6,2,4-benzothiadiazine

C17H21N5O6S2 — CID 10343986

IUPAC3-[1-(3-methylbutyl)-2,4-dioxo-3-pyridinyl]-1,1-dioxo-7-(sulfamoylamino)-4H-1λ6,2,4-benzothiadiazine
SMILESCC(C)CCN1C=CC(=O)C(C2=NS(=O)(=O)c3cc(NS(N)(=O)=O)ccc3N2)C1=O
InChIInChI=1S/C17H21N5O6S2/c1-10(2)5-7-22-8-6-13(23)15(17(22)24)16-19-12-4-3-11(20-30(18,27)28)9-14(12)29(25,26)21-16/h3-4,6,8-10,15,20H,5,7H2,1-2H3,(H,19,21)(H2,18,27,28)
InChIKeyKXXVKNMYALIDCR-UHFFFAOYSA-N
MW455.52 g/mol
LogP0.40
Rot. Bonds6

About 3-[1-(3-methylbutyl)-2,4-dioxo-3-pyridinyl]-1,1-dioxo-7-(sulfamoylamino)-4H-1λ6,2,4-benzothiadiazine

3-[1-(3-methylbutyl)-2,4-dioxo-3-pyridinyl]-1,1-dioxo-7-(sulfamoylamino)-4H-1λ6,2,4-benzothiadiazine (PubChem CID 10343986) has the molecular formula C17H21N5O6S2 and a molecular weight of 455.52 g/mol. Its IUPAC name is 3-[1-(3-methylbutyl)-2,4-dioxo-3-pyridinyl]-1,1-dioxo-7-(sulfamoylamino)-4H-1λ6,2,4-benzothiadiazine.

Molecular Properties

Compound Name3-[1-(3-methylbutyl)-2,4-dioxo-3-pyridinyl]-1,1-dioxo-7-(sulfamoylamino)-4H-1λ6,2,4-benzothiadiazine
PubChem CID10343986
Molecular FormulaC17H21N5O6S2
Molecular Weight455.52 g/mol
Exact Mass455.09
IUPAC Name3-[1-(3-methylbutyl)-2,4-dioxo-3-pyridinyl]-1,1-dioxo-7-(sulfamoylamino)-4H-1λ6,2,4-benzothiadiazine
SMILESCC(C)CCN1C=CC(=O)C(C2=NS(=O)(=O)c3cc(NS(N)(=O)=O)ccc3N2)C1=O
InChIInChI=1S/C17H21N5O6S2/c1-10(2)5-7-22-8-6-13(23)15(17(22)24)16-19-12-4-3-11(20-30(18,27)28)9-14(12)29(25,26)21-16/h3-4,6,8-10,15,20H,5,7H2,1-2H3,(H,19,21)(H2,18,27,28)
InChIKeyKXXVKNMYALIDCR-UHFFFAOYSA-N
XLogP0.40
TPSA168.10 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.52
LogP ≤ 50.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-(3-methylbutyl)-3-[7-(methylsulfamoylamino)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-1,8-naphthyridine-2,4-dione
CID 11756432
3-[7-(cyclopentylsulfamoylamino)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-1-(3-methylbutyl)-1,8-naphthyridine-2,4-dione
CID 10348105
N-[3-[(4R)-4-hydroxy-4-(3-methylbutyl)-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide
CID 11857221
N-[3-[(4aR,7aS)-1-(3,3-dimethylbutyl)-2,4-dioxo-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide
CID 91170229
3-hydroxy-N-[3-[4-methyl-4-(3-methylbutyl)-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]azetidine-1-sulfonamide
CID 11433110
N'-[3-[7-(methanesulfonamido)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-1-(3-methylbutyl)-2,4-dioxonaphthalen-1-yl]ethane-1,2-disulfonamide
CID 91613122
2-[[3-[4-methyl-4-(3-methylbutyl)-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]sulfamoyl]acetamide
CID 11365016
N-[3-[(4aR,7aS)-1-(cyclopropylmethyl)-2,4-dioxo-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide
CID 90901179
N-[3-[(6R)-6-ethyl-1-[(4-fluorophenyl)methyl]-2,4-dioxopiperidin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide
CID 90967290
N-[3-[1-[(4-chlorophenyl)methyl]-2,4-dioxo-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide
CID 91500228
N-[3-(1-cyclopentyl-2,4-dioxo-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridin-3-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide
CID 91216048
N-[3-[(2S,7R)-6-hydroxy-3-(3-methylbutyl)-4-oxo-3-azatricyclo[6.2.2.02,7]dodec-5-en-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide
CID 135976520

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-methylbutyl)-2,4-dioxo-3-pyridinyl]-1,1-dioxo-7-(sulfamoylamino)-4H-1λ6,2,4-benzothiadiazine?
The IUPAC name of 3-[1-(3-methylbutyl)-2,4-dioxo-3-pyridinyl]-1,1-dioxo-7-(sulfamoylamino)-4H-1λ6,2,4-benzothiadiazine (CID 10343986) is 3-[1-(3-methylbutyl)-2,4-dioxo-3-pyridinyl]-1,1-dioxo-7-(sulfamoylamino)-4H-1λ6,2,4-benzothiadiazine.
What is the SMILES notation for 3-[1-(3-methylbutyl)-2,4-dioxo-3-pyridinyl]-1,1-dioxo-7-(sulfamoylamino)-4H-1λ6,2,4-benzothiadiazine?
The canonical SMILES for 3-[1-(3-methylbutyl)-2,4-dioxo-3-pyridinyl]-1,1-dioxo-7-(sulfamoylamino)-4H-1λ6,2,4-benzothiadiazine is CC(C)CCN1C=CC(=O)C(C2=NS(=O)(=O)c3cc(NS(N)(=O)=O)ccc3N2)C1=O.
What is the InChIKey of 3-[1-(3-methylbutyl)-2,4-dioxo-3-pyridinyl]-1,1-dioxo-7-(sulfamoylamino)-4H-1λ6,2,4-benzothiadiazine?
The InChIKey is KXXVKNMYALIDCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O6S2/c1-10(2)5-7-22-8-6-13(23)15(17(22)24)16-19-12-4-3-11(20-30(18,27)28)9-14(12)29(25,26)21-16/h3-4,6,8-10,15,20H,5,7H2,1-2H3,(H,19,21)(H2,18,27,28).
What are the key properties of 3-[1-(3-methylbutyl)-2,4-dioxo-3-pyridinyl]-1,1-dioxo-7-(sulfamoylamino)-4H-1λ6,2,4-benzothiadiazine?
3-[1-(3-methylbutyl)-2,4-dioxo-3-pyridinyl]-1,1-dioxo-7-(sulfamoylamino)-4H-1λ6,2,4-benzothiadiazine has a molecular weight of 455.52 g/mol, XLogP of 0.40, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-methylbutyl)-2,4-dioxo-3-pyridinyl]-1,1-dioxo-7-(sulfamoylamino)-4H-1λ6,2,4-benzothiadiazine is sourced from PubChem (CID 10343986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).