N-(1,1-dioxothiolan-3-yl)-2,1,3-benzoxadiazole-4-sulfonamide

C10H11N3O5S2 — CID 2810889

IUPACN-(1,1-dioxothiolan-3-yl)-2,1,3-benzoxadiazole-4-sulfonamide
SMILESO=S1(=O)CCC(NS(=O)(=O)c2cccc3nonc23)C1
InChIInChI=1S/C10H11N3O5S2/c14-19(15)5-4-7(6-19)13-20(16,17)9-3-1-2-8-10(9)12-18-11-8/h1-3,7,13H,4-6H2
InChIKeyCVKDLNKBAIEPJQ-UHFFFAOYSA-N
MW317.35 g/mol
LogP-0.31
Rot. Bonds3

About N-(1,1-dioxothiolan-3-yl)-2,1,3-benzoxadiazole-4-sulfonamide

N-(1,1-dioxothiolan-3-yl)-2,1,3-benzoxadiazole-4-sulfonamide (PubChem CID 2810889) has the molecular formula C10H11N3O5S2 and a molecular weight of 317.35 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-2,1,3-benzoxadiazole-4-sulfonamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-2,1,3-benzoxadiazole-4-sulfonamide
PubChem CID2810889
Molecular FormulaC10H11N3O5S2
Molecular Weight317.35 g/mol
Exact Mass317.01
IUPAC NameN-(1,1-dioxothiolan-3-yl)-2,1,3-benzoxadiazole-4-sulfonamide
SMILESO=S1(=O)CCC(NS(=O)(=O)c2cccc3nonc23)C1
InChIInChI=1S/C10H11N3O5S2/c14-19(15)5-4-7(6-19)13-20(16,17)9-3-1-2-8-10(9)12-18-11-8/h1-3,7,13H,4-6H2
InChIKeyCVKDLNKBAIEPJQ-UHFFFAOYSA-N
XLogP-0.31
TPSA119.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 5-0.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-cyclohexyl-2,1,3-benzothiadiazole-4-sulfonamide
CID 692311
N-[2-(methylsulfanyl)phenyl]-2,1,3-benzoxadiazole-4-sulfonamide
CID 6468224
3-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-isopropylpropanamide
CID 5225705
N,N-diethyl-2,1,3-benzoxadiazole-4-sulfonamide
CID 712285
N-isopropyl-2,1,3-benzothiadiazole-4-sulfonamide
CID 758960
N-cyclopentyl-2,1,3-benzoxadiazole-4-sulfonamide
CID 4649843
4-(2-Methylpiperidine-1-sulfonyl)-2,1,3-benzoxadiazole
CID 2842395
N-phenyl-2,1,3-benzoxadiazole-4-sulfonamide
CID 6467616
N-benzyl-2,1,3-benzoxadiazole-4-sulfonamide
CID 756486
2,1,3-Benzoxadiazole-4-sulfonamide
CID 2756590
3-[(Benzo[c]1,2,5-thiadiazol-4-ylsulfonyl)methylamino]thiolane-1,1-dione
CID 660450
N-[3-(methylthio)phenyl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 3245691

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-2,1,3-benzoxadiazole-4-sulfonamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-2,1,3-benzoxadiazole-4-sulfonamide (CID 2810889) is N-(1,1-dioxothiolan-3-yl)-2,1,3-benzoxadiazole-4-sulfonamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-2,1,3-benzoxadiazole-4-sulfonamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-2,1,3-benzoxadiazole-4-sulfonamide is O=S1(=O)CCC(NS(=O)(=O)c2cccc3nonc23)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-2,1,3-benzoxadiazole-4-sulfonamide?
The InChIKey is CVKDLNKBAIEPJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O5S2/c14-19(15)5-4-7(6-19)13-20(16,17)9-3-1-2-8-10(9)12-18-11-8/h1-3,7,13H,4-6H2.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-2,1,3-benzoxadiazole-4-sulfonamide?
N-(1,1-dioxothiolan-3-yl)-2,1,3-benzoxadiazole-4-sulfonamide has a molecular weight of 317.35 g/mol, XLogP of -0.31, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-2,1,3-benzoxadiazole-4-sulfonamide is sourced from PubChem (CID 2810889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).