1,1-dioxo-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]thiane-4-sulfonamide

C9H16N4O4S2 — CID 103943224

IUPAC1,1-dioxo-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]thiane-4-sulfonamide
SMILESCC(NS(=O)(=O)C1CCS(=O)(=O)CC1)c1ncn[nH]1
InChIInChI=1S/C9H16N4O4S2/c1-7(9-10-6-11-12-9)13-19(16,17)8-2-4-18(14,15)5-3-8/h6-8,13H,2-5H2,1H3,(H,10,11,12)
InChIKeyJEDVKSGLFOTPOQ-UHFFFAOYSA-N
MW308.39 g/mol
LogP-0.64
Rot. Bonds4

About 1,1-dioxo-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]thiane-4-sulfonamide

1,1-dioxo-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]thiane-4-sulfonamide (PubChem CID 103943224) has the molecular formula C9H16N4O4S2 and a molecular weight of 308.39 g/mol. Its IUPAC name is 1,1-dioxo-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]thiane-4-sulfonamide.

Molecular Properties

Compound Name1,1-dioxo-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]thiane-4-sulfonamide
PubChem CID103943224
Molecular FormulaC9H16N4O4S2
Molecular Weight308.39 g/mol
Exact Mass308.06
IUPAC Name1,1-dioxo-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]thiane-4-sulfonamide
SMILESCC(NS(=O)(=O)C1CCS(=O)(=O)CC1)c1ncn[nH]1
InChIInChI=1S/C9H16N4O4S2/c1-7(9-10-6-11-12-9)13-19(16,17)8-2-4-18(14,15)5-3-8/h6-8,13H,2-5H2,1H3,(H,10,11,12)
InChIKeyJEDVKSGLFOTPOQ-UHFFFAOYSA-N
XLogP-0.64
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.39
LogP ≤ 5-0.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(1S)-1-(1H-1,2,4-triazol-5-yl)-3-(4,4,4-trifluorobutylsulfonimidoyl)propan-1-amine
CID 174246184
4,4,4-trifluoro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]butane-1-sulfonamide
CID 103943299
N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,1-dioxothian-4-amine
CID 43703331
1,1-dioxo-N-(1H-1,2,4-triazol-5-ylmethyl)thiolane-3-sulfonamide
CID 54883587
1,1-dioxo-N-(1H-1,2,4-triazol-5-ylmethyl)thiolan-3-amine
CID 60977965
1,1-dioxo-N-(1H-1,2,4-triazol-5-ylmethyl)thian-4-amine
CID 60979171
N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxothian-4-amine
CID 61004554
N-(1H-1,2,4-triazol-5-ylmethyl)cyclohexanesulfonamide
CID 61066388
N-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-1,1-dioxothiolan-3-amine
CID 61276918
3-methylsulfonyl-1-(1H-1,2,4-triazol-5-yl)propan-1-amine
CID 61361012
1-oxo-N-(1H-1,2,4-triazol-5-ylmethyl)thian-4-amine
CID 61564116
N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1-oxothian-4-amine
CID 61565505

Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]thiane-4-sulfonamide?
The IUPAC name of 1,1-dioxo-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]thiane-4-sulfonamide (CID 103943224) is 1,1-dioxo-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]thiane-4-sulfonamide.
What is the SMILES notation for 1,1-dioxo-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]thiane-4-sulfonamide?
The canonical SMILES for 1,1-dioxo-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]thiane-4-sulfonamide is CC(NS(=O)(=O)C1CCS(=O)(=O)CC1)c1ncn[nH]1.
What is the InChIKey of 1,1-dioxo-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]thiane-4-sulfonamide?
The InChIKey is JEDVKSGLFOTPOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4O4S2/c1-7(9-10-6-11-12-9)13-19(16,17)8-2-4-18(14,15)5-3-8/h6-8,13H,2-5H2,1H3,(H,10,11,12).
What are the key properties of 1,1-dioxo-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]thiane-4-sulfonamide?
1,1-dioxo-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]thiane-4-sulfonamide has a molecular weight of 308.39 g/mol, XLogP of -0.64, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]thiane-4-sulfonamide is sourced from PubChem (CID 103943224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).