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

C8H12ClN3O4S2 — CID 113290314

IUPACN-(4-chloro-1,1-dioxothiolan-3-yl)-1-methylimidazole-4-sulfonamide
SMILESCn1cnc(S(=O)(=O)NC2CS(=O)(=O)CC2Cl)c1
InChIInChI=1S/C8H12ClN3O4S2/c1-12-2-8(10-5-12)18(15,16)11-7-4-17(13,14)3-6(7)9/h2,5-7,11H,3-4H2,1H3
InChIKeyUUOALBNFJPCEKC-UHFFFAOYSA-N
MW313.79 g/mol
LogP-0.90
Rot. Bonds3

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

N-(4-chloro-1,1-dioxothiolan-3-yl)-1-methylimidazole-4-sulfonamide (PubChem CID 113290314) has the molecular formula C8H12ClN3O4S2 and a molecular weight of 313.79 g/mol. Its IUPAC name is N-(4-chloro-1,1-dioxothiolan-3-yl)-1-methylimidazole-4-sulfonamide.

Molecular Properties

Compound NameN-(4-chloro-1,1-dioxothiolan-3-yl)-1-methylimidazole-4-sulfonamide
PubChem CID113290314
Molecular FormulaC8H12ClN3O4S2
Molecular Weight313.79 g/mol
Exact Mass313.00
IUPAC NameN-(4-chloro-1,1-dioxothiolan-3-yl)-1-methylimidazole-4-sulfonamide
SMILESCn1cnc(S(=O)(=O)NC2CS(=O)(=O)CC2Cl)c1
InChIInChI=1S/C8H12ClN3O4S2/c1-12-2-8(10-5-12)18(15,16)11-7-4-17(13,14)3-6(7)9/h2,5-7,11H,3-4H2,1H3
InChIKeyUUOALBNFJPCEKC-UHFFFAOYSA-N
XLogP-0.90
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 ≤ 5-0.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-(2-bromocycloheptyl)-1-methylimidazole-4-sulfonamide
CID 113395175
N-[2-(chloromethyl)cyclohexyl]-1-methylimidazole-4-sulfonamide
CID 106367783
N-[(4S)-4-methoxypyrrolidin-3-yl]-1-methylimidazole-4-sulfonamide
CID 62374628
1-methyl-N-piperidin-4-ylimidazole-4-sulfonamide
CID 62375787
4-[(1-methylimidazol-4-yl)sulfonylamino]oxolane-3-carboxylic acid
CID 66238891
N-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]-4-methylsulfanylbenzenesulfonamide
CID 51558961
N-(3,3-dimethylcyclopentyl)-1-methylimidazole-4-sulfonamide
CID 115881173
N-[(3S,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2,4-dimethylbenzenesulfonamide
CID 129393214
N-(2-bromo-2-cyclopropylethyl)-1-methylimidazole-4-sulfonamide
CID 114294580
1-methyl-N-(2-methylbutan-2-yl)imidazole-4-sulfonamide
CID 46345219
N-(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)-1-methylimidazole-4-sulfonamide
CID 66194994
N-[(1R,2R,3R)-2-hydroxy-3-phenoxycyclohexyl]-1-methylimidazole-4-sulfonamide
CID 110125730

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-1,1-dioxothiolan-3-yl)-1-methylimidazole-4-sulfonamide?
The IUPAC name of N-(4-chloro-1,1-dioxothiolan-3-yl)-1-methylimidazole-4-sulfonamide (CID 113290314) is N-(4-chloro-1,1-dioxothiolan-3-yl)-1-methylimidazole-4-sulfonamide.
What is the SMILES notation for N-(4-chloro-1,1-dioxothiolan-3-yl)-1-methylimidazole-4-sulfonamide?
The canonical SMILES for N-(4-chloro-1,1-dioxothiolan-3-yl)-1-methylimidazole-4-sulfonamide is Cn1cnc(S(=O)(=O)NC2CS(=O)(=O)CC2Cl)c1.
What is the InChIKey of N-(4-chloro-1,1-dioxothiolan-3-yl)-1-methylimidazole-4-sulfonamide?
The InChIKey is UUOALBNFJPCEKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClN3O4S2/c1-12-2-8(10-5-12)18(15,16)11-7-4-17(13,14)3-6(7)9/h2,5-7,11H,3-4H2,1H3.
What are the key properties of N-(4-chloro-1,1-dioxothiolan-3-yl)-1-methylimidazole-4-sulfonamide?
N-(4-chloro-1,1-dioxothiolan-3-yl)-1-methylimidazole-4-sulfonamide has a molecular weight of 313.79 g/mol, XLogP of -0.90, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-1,1-dioxothiolan-3-yl)-1-methylimidazole-4-sulfonamide is sourced from PubChem (CID 113290314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).