5-chloro-N-(1,1-dioxothiolan-3-yl)-1-methylimidazole-4-sulfonamide

C8H12ClN3O4S2 — CID 43415244

IUPAC5-chloro-N-(1,1-dioxothiolan-3-yl)-1-methylimidazole-4-sulfonamide
SMILESCn1cnc(S(=O)(=O)NC2CCS(=O)(=O)C2)c1Cl
InChIInChI=1S/C8H12ClN3O4S2/c1-12-5-10-8(7(12)9)18(15,16)11-6-2-3-17(13,14)4-6/h5-6,11H,2-4H2,1H3
InChIKeyAIURMLKPRFJOPE-UHFFFAOYSA-N
MW313.79 g/mol
LogP-0.46
Rot. Bonds3

About 5-chloro-N-(1,1-dioxothiolan-3-yl)-1-methylimidazole-4-sulfonamide

5-chloro-N-(1,1-dioxothiolan-3-yl)-1-methylimidazole-4-sulfonamide (PubChem CID 43415244) has the molecular formula C8H12ClN3O4S2 and a molecular weight of 313.79 g/mol. Its IUPAC name is 5-chloro-N-(1,1-dioxothiolan-3-yl)-1-methylimidazole-4-sulfonamide.

Molecular Properties

Compound Name5-chloro-N-(1,1-dioxothiolan-3-yl)-1-methylimidazole-4-sulfonamide
PubChem CID43415244
Molecular FormulaC8H12ClN3O4S2
Molecular Weight313.79 g/mol
Exact Mass313.00
IUPAC Name5-chloro-N-(1,1-dioxothiolan-3-yl)-1-methylimidazole-4-sulfonamide
SMILESCn1cnc(S(=O)(=O)NC2CCS(=O)(=O)C2)c1Cl
InChIInChI=1S/C8H12ClN3O4S2/c1-12-5-10-8(7(12)9)18(15,16)11-6-2-3-17(13,14)4-6/h5-6,11H,2-4H2,1H3
InChIKeyAIURMLKPRFJOPE-UHFFFAOYSA-N
XLogP-0.46
TPSA98.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.79
LogP ≤ 5-0.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(1,1-dioxothiolan-3-yl)-1-methylimidazole-4-sulfonamide?
The IUPAC name of 5-chloro-N-(1,1-dioxothiolan-3-yl)-1-methylimidazole-4-sulfonamide (CID 43415244) is 5-chloro-N-(1,1-dioxothiolan-3-yl)-1-methylimidazole-4-sulfonamide.
What is the SMILES notation for 5-chloro-N-(1,1-dioxothiolan-3-yl)-1-methylimidazole-4-sulfonamide?
The canonical SMILES for 5-chloro-N-(1,1-dioxothiolan-3-yl)-1-methylimidazole-4-sulfonamide is Cn1cnc(S(=O)(=O)NC2CCS(=O)(=O)C2)c1Cl.
What is the InChIKey of 5-chloro-N-(1,1-dioxothiolan-3-yl)-1-methylimidazole-4-sulfonamide?
The InChIKey is AIURMLKPRFJOPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClN3O4S2/c1-12-5-10-8(7(12)9)18(15,16)11-6-2-3-17(13,14)4-6/h5-6,11H,2-4H2,1H3.
What are the key properties of 5-chloro-N-(1,1-dioxothiolan-3-yl)-1-methylimidazole-4-sulfonamide?
5-chloro-N-(1,1-dioxothiolan-3-yl)-1-methylimidazole-4-sulfonamide has a molecular weight of 313.79 g/mol, XLogP of -0.46, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(1,1-dioxothiolan-3-yl)-1-methylimidazole-4-sulfonamide is sourced from PubChem (CID 43415244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).