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

C10H11N3O5S2 — CID 7189339

IUPACN-[(3S)-1,1-dioxothiolan-3-yl]-2,1,3-benzoxadiazole-4-sulfonamide
SMILESO=S1(=O)CC[C@H](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/t7-/m0/s1
InChIKeyCVKDLNKBAIEPJQ-ZETCQYMHSA-N
MW317.35 g/mol
LogP-0.31
Rot. Bonds3

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

N-[(3S)-1,1-dioxothiolan-3-yl]-2,1,3-benzoxadiazole-4-sulfonamide (PubChem CID 7189339) has the molecular formula C10H11N3O5S2 and a molecular weight of 317.35 g/mol. Its IUPAC name is N-[(3S)-1,1-dioxothiolan-3-yl]-2,1,3-benzoxadiazole-4-sulfonamide.

Molecular Properties

Compound NameN-[(3S)-1,1-dioxothiolan-3-yl]-2,1,3-benzoxadiazole-4-sulfonamide
PubChem CID7189339
Molecular FormulaC10H11N3O5S2
Molecular Weight317.35 g/mol
Exact Mass317.01
IUPAC NameN-[(3S)-1,1-dioxothiolan-3-yl]-2,1,3-benzoxadiazole-4-sulfonamide
SMILESO=S1(=O)CC[C@H](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/t7-/m0/s1
InChIKeyCVKDLNKBAIEPJQ-ZETCQYMHSA-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-(1,1-dioxothiolan-3-yl)-2-hydrazinylbenzenesulfonamide
CID 43454796
N-[(3S)-1,1-dioxothiolan-3-yl]benzenesulfonamide
CID 2407943
N-(1,1-dioxothiolan-3-yl)-2-(ethylamino)benzenesulfonamide
CID 62162999
N-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]-2,1,3-benzoxadiazole-4-sulfonamide
CID 2810583
N-phenyl-2,1,3-benzoxadiazole-4-sulfonamide
CID 6467616
N-(1,1-dioxothiolan-3-yl)-2,5-difluorobenzenesulfonamide
CID 110757609
2-(3-aminoprop-1-ynyl)-N-(1,1-dioxothiolan-3-yl)benzenesulfonamide
CID 60845506
2-amino-N-(1,1-dioxothiolan-3-yl)-4-methylbenzenesulfonamide
CID 43258077
N-(1,1-dioxothian-3-yl)-2-(methylamino)pyridine-3-sulfonamide
CID 63922804
N-(1,1-dioxothian-3-yl)-2-hydrazinylbenzenesulfonamide
CID 63923756
2-amino-N-(1,1-dioxothian-4-yl)pyridine-3-sulfonamide
CID 62146133
N-[(1S,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-2,1,3-benzoxadiazole-4-sulfonamide
CID 99586180

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-2,1,3-benzoxadiazole-4-sulfonamide?
The IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-2,1,3-benzoxadiazole-4-sulfonamide (CID 7189339) is N-[(3S)-1,1-dioxothiolan-3-yl]-2,1,3-benzoxadiazole-4-sulfonamide.
What is the SMILES notation for N-[(3S)-1,1-dioxothiolan-3-yl]-2,1,3-benzoxadiazole-4-sulfonamide?
The canonical SMILES for N-[(3S)-1,1-dioxothiolan-3-yl]-2,1,3-benzoxadiazole-4-sulfonamide is O=S1(=O)CC[C@H](NS(=O)(=O)c2cccc3nonc23)C1.
What is the InChIKey of N-[(3S)-1,1-dioxothiolan-3-yl]-2,1,3-benzoxadiazole-4-sulfonamide?
The InChIKey is CVKDLNKBAIEPJQ-ZETCQYMHSA-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/t7-/m0/s1.
What are the key properties of N-[(3S)-1,1-dioxothiolan-3-yl]-2,1,3-benzoxadiazole-4-sulfonamide?
N-[(3S)-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-[(3S)-1,1-dioxothiolan-3-yl]-2,1,3-benzoxadiazole-4-sulfonamide is sourced from PubChem (CID 7189339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).