N-(1-chloro-2-methylpropan-2-yl)-1-methylimidazole-4-sulfonamide

C8H14ClN3O2S — CID 65033444

IUPACN-(1-chloro-2-methylpropan-2-yl)-1-methylimidazole-4-sulfonamide
SMILESCn1cnc(S(=O)(=O)NC(C)(C)CCl)c1
InChIInChI=1S/C8H14ClN3O2S/c1-8(2,5-9)11-15(13,14)7-4-12(3)6-10-7/h4,6,11H,5H2,1-3H3
InChIKeyRDVGNRKCIXWYBN-UHFFFAOYSA-N
MW251.74 g/mol
LogP0.72
Rot. Bonds4

About N-(1-chloro-2-methylpropan-2-yl)-1-methylimidazole-4-sulfonamide

N-(1-chloro-2-methylpropan-2-yl)-1-methylimidazole-4-sulfonamide (PubChem CID 65033444) has the molecular formula C8H14ClN3O2S and a molecular weight of 251.74 g/mol. Its IUPAC name is N-(1-chloro-2-methylpropan-2-yl)-1-methylimidazole-4-sulfonamide.

Molecular Properties

Compound NameN-(1-chloro-2-methylpropan-2-yl)-1-methylimidazole-4-sulfonamide
PubChem CID65033444
Molecular FormulaC8H14ClN3O2S
Molecular Weight251.74 g/mol
Exact Mass251.05
IUPAC NameN-(1-chloro-2-methylpropan-2-yl)-1-methylimidazole-4-sulfonamide
SMILESCn1cnc(S(=O)(=O)NC(C)(C)CCl)c1
InChIInChI=1S/C8H14ClN3O2S/c1-8(2,5-9)11-15(13,14)7-4-12(3)6-10-7/h4,6,11H,5H2,1-3H3
InChIKeyRDVGNRKCIXWYBN-UHFFFAOYSA-N
XLogP0.72
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.74
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-N-(2-methylbutan-2-yl)imidazole-4-sulfonamide
CID 46345219
N-(3-hydroxy-2,2-dimethylpropyl)-1-methylimidazole-4-sulfonamide
CID 115362968
N'-hydroxy-2,2-dimethyl-3-[(1-methylimidazol-4-yl)sulfonylamino]propanimidamide
CID 104873854
N-[2-(2-chloroethoxy)ethyl]-1-methylimidazole-4-sulfonamide
CID 65033847
N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-1-methylimidazole-4-sulfonamide
CID 79256266
3-[(1-methylimidazol-4-yl)sulfonylamino]propanoic acid
CID 62374275
N-(3-amino-2-methylpropyl)-1-methylimidazole-4-sulfonamide
CID 62666691
N-[(2S)-2-cyclopropyl-2-hydroxypropyl]-1-methylimidazole-4-sulfonamide
CID 97355129
N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-1-methylimidazole-4-sulfonamide
CID 103838100
1-methyl-N-pentylimidazole-4-sulfonamide
CID 18961136
4,4-dimethyl-2-[[(1-methylimidazol-4-yl)sulfonylamino]methyl]pentanoic acid
CID 107474612
N-[2-(chloromethyl)cyclohexyl]-1-methylimidazole-4-sulfonamide
CID 106367783

Frequently Asked Questions

What is the IUPAC name of N-(1-chloro-2-methylpropan-2-yl)-1-methylimidazole-4-sulfonamide?
The IUPAC name of N-(1-chloro-2-methylpropan-2-yl)-1-methylimidazole-4-sulfonamide (CID 65033444) is N-(1-chloro-2-methylpropan-2-yl)-1-methylimidazole-4-sulfonamide.
What is the SMILES notation for N-(1-chloro-2-methylpropan-2-yl)-1-methylimidazole-4-sulfonamide?
The canonical SMILES for N-(1-chloro-2-methylpropan-2-yl)-1-methylimidazole-4-sulfonamide is Cn1cnc(S(=O)(=O)NC(C)(C)CCl)c1.
What is the InChIKey of N-(1-chloro-2-methylpropan-2-yl)-1-methylimidazole-4-sulfonamide?
The InChIKey is RDVGNRKCIXWYBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14ClN3O2S/c1-8(2,5-9)11-15(13,14)7-4-12(3)6-10-7/h4,6,11H,5H2,1-3H3.
What are the key properties of N-(1-chloro-2-methylpropan-2-yl)-1-methylimidazole-4-sulfonamide?
N-(1-chloro-2-methylpropan-2-yl)-1-methylimidazole-4-sulfonamide has a molecular weight of 251.74 g/mol, XLogP of 0.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-chloro-2-methylpropan-2-yl)-1-methylimidazole-4-sulfonamide is sourced from PubChem (CID 65033444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).