N-(1H-imidazol-2-yl)-1,1-dioxothiane-4-sulfonamide

C8H13N3O4S2 — CID 63564868

IUPACN-(1H-imidazol-2-yl)-1,1-dioxothiane-4-sulfonamide
SMILESO=S1(=O)CCC(S(=O)(=O)Nc2ncc[nH]2)CC1
InChIInChI=1S/C8H13N3O4S2/c12-16(13)5-1-7(2-6-16)17(14,15)11-8-9-3-4-10-8/h3-4,7H,1-2,5-6H2,(H2,9,10,11)
InChIKeyWWHYEQAWZFQJKB-UHFFFAOYSA-N
MW279.34 g/mol
LogP-0.27
Rot. Bonds3

About N-(1H-imidazol-2-yl)-1,1-dioxothiane-4-sulfonamide

N-(1H-imidazol-2-yl)-1,1-dioxothiane-4-sulfonamide (PubChem CID 63564868) has the molecular formula C8H13N3O4S2 and a molecular weight of 279.34 g/mol. Its IUPAC name is N-(1H-imidazol-2-yl)-1,1-dioxothiane-4-sulfonamide.

Molecular Properties

Compound NameN-(1H-imidazol-2-yl)-1,1-dioxothiane-4-sulfonamide
PubChem CID63564868
Molecular FormulaC8H13N3O4S2
Molecular Weight279.34 g/mol
Exact Mass279.03
IUPAC NameN-(1H-imidazol-2-yl)-1,1-dioxothiane-4-sulfonamide
SMILESO=S1(=O)CCC(S(=O)(=O)Nc2ncc[nH]2)CC1
InChIInChI=1S/C8H13N3O4S2/c12-16(13)5-1-7(2-6-16)17(14,15)11-8-9-3-4-10-8/h3-4,7H,1-2,5-6H2,(H2,9,10,11)
InChIKeyWWHYEQAWZFQJKB-UHFFFAOYSA-N
XLogP-0.27
TPSA108.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 5-0.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1H-imidazol-2-yl)-1,1-dioxothiane-4-sulfonamide?
The IUPAC name of N-(1H-imidazol-2-yl)-1,1-dioxothiane-4-sulfonamide (CID 63564868) is N-(1H-imidazol-2-yl)-1,1-dioxothiane-4-sulfonamide.
What is the SMILES notation for N-(1H-imidazol-2-yl)-1,1-dioxothiane-4-sulfonamide?
The canonical SMILES for N-(1H-imidazol-2-yl)-1,1-dioxothiane-4-sulfonamide is O=S1(=O)CCC(S(=O)(=O)Nc2ncc[nH]2)CC1.
What is the InChIKey of N-(1H-imidazol-2-yl)-1,1-dioxothiane-4-sulfonamide?
The InChIKey is WWHYEQAWZFQJKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O4S2/c12-16(13)5-1-7(2-6-16)17(14,15)11-8-9-3-4-10-8/h3-4,7H,1-2,5-6H2,(H2,9,10,11).
What are the key properties of N-(1H-imidazol-2-yl)-1,1-dioxothiane-4-sulfonamide?
N-(1H-imidazol-2-yl)-1,1-dioxothiane-4-sulfonamide has a molecular weight of 279.34 g/mol, XLogP of -0.27, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-imidazol-2-yl)-1,1-dioxothiane-4-sulfonamide is sourced from PubChem (CID 63564868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).