N-(4-chloro-2,2-dimethylbutyl)-1-ethyl-2-methylimidazole-4-sulfonamide

C12H22ClN3O2S — CID 106145989

IUPACN-(4-chloro-2,2-dimethylbutyl)-1-ethyl-2-methylimidazole-4-sulfonamide
SMILESCCn1cc(S(=O)(=O)NCC(C)(C)CCCl)nc1C
InChIInChI=1S/C12H22ClN3O2S/c1-5-16-8-11(15-10(16)2)19(17,18)14-9-12(3,4)6-7-13/h8,14H,5-7,9H2,1-4H3
InChIKeyJPDHLFYKCKDRPA-UHFFFAOYSA-N
MW307.85 g/mol
LogP2.14
Rot. Bonds7

About N-(4-chloro-2,2-dimethylbutyl)-1-ethyl-2-methylimidazole-4-sulfonamide

N-(4-chloro-2,2-dimethylbutyl)-1-ethyl-2-methylimidazole-4-sulfonamide (PubChem CID 106145989) has the molecular formula C12H22ClN3O2S and a molecular weight of 307.85 g/mol. Its IUPAC name is N-(4-chloro-2,2-dimethylbutyl)-1-ethyl-2-methylimidazole-4-sulfonamide.

Molecular Properties

Compound NameN-(4-chloro-2,2-dimethylbutyl)-1-ethyl-2-methylimidazole-4-sulfonamide
PubChem CID106145989
Molecular FormulaC12H22ClN3O2S
Molecular Weight307.85 g/mol
Exact Mass307.11
IUPAC NameN-(4-chloro-2,2-dimethylbutyl)-1-ethyl-2-methylimidazole-4-sulfonamide
SMILESCCn1cc(S(=O)(=O)NCC(C)(C)CCCl)nc1C
InChIInChI=1S/C12H22ClN3O2S/c1-5-16-8-11(15-10(16)2)19(17,18)14-9-12(3,4)6-7-13/h8,14H,5-7,9H2,1-4H3
InChIKeyJPDHLFYKCKDRPA-UHFFFAOYSA-N
XLogP2.14
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.85
LogP ≤ 52.14
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

N-(5-hydroxy-2,2-dimethylpentyl)-2-methyl-1-propylimidazole-4-sulfonamide
CID 106143878
N-(3-amino-2,2-dimethylpropyl)-2-methyl-1-propylimidazole-4-sulfonamide
CID 115365923
1-ethyl-N-(2-ethyl-2-hydroxybutyl)-2-methylimidazole-4-sulfonamide
CID 65112739
1-ethyl-2-methyl-N-[2-(methylamino)ethyl]imidazole-4-sulfonamide
CID 62657789
1-ethyl-N-(1-hydroxy-3-methylpentan-3-yl)-2-methylimidazole-4-sulfonamide
CID 106169930
N-(1-chloropropan-2-yl)-1-ethyl-2-methylimidazole-4-sulfonamide
CID 65030909
1-ethyl-N-[(2S)-2-hydroxypropyl]-2-methylimidazole-4-sulfonamide
CID 83030926
N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-1-ethyl-2-methylimidazole-4-sulfonamide
CID 107848291
3-[(1-ethyl-2-methylimidazol-4-yl)sulfonylamino]propanethioamide
CID 62666905
1-ethyl-2-methyl-N-[(E)-pent-3-enyl]imidazole-4-sulfonamide
CID 115875712
N-[[1-(2-chloroethyl)cyclopropyl]methyl]-2-methyl-1-propylimidazole-4-sulfonamide
CID 114758603
1-ethyl-2-methyl-N-[2-(2,2,2-trifluoroethylamino)phenyl]imidazole-4-sulfonamide
CID 75396743

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2,2-dimethylbutyl)-1-ethyl-2-methylimidazole-4-sulfonamide?
The IUPAC name of N-(4-chloro-2,2-dimethylbutyl)-1-ethyl-2-methylimidazole-4-sulfonamide (CID 106145989) is N-(4-chloro-2,2-dimethylbutyl)-1-ethyl-2-methylimidazole-4-sulfonamide.
What is the SMILES notation for N-(4-chloro-2,2-dimethylbutyl)-1-ethyl-2-methylimidazole-4-sulfonamide?
The canonical SMILES for N-(4-chloro-2,2-dimethylbutyl)-1-ethyl-2-methylimidazole-4-sulfonamide is CCn1cc(S(=O)(=O)NCC(C)(C)CCCl)nc1C.
What is the InChIKey of N-(4-chloro-2,2-dimethylbutyl)-1-ethyl-2-methylimidazole-4-sulfonamide?
The InChIKey is JPDHLFYKCKDRPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22ClN3O2S/c1-5-16-8-11(15-10(16)2)19(17,18)14-9-12(3,4)6-7-13/h8,14H,5-7,9H2,1-4H3.
What are the key properties of N-(4-chloro-2,2-dimethylbutyl)-1-ethyl-2-methylimidazole-4-sulfonamide?
N-(4-chloro-2,2-dimethylbutyl)-1-ethyl-2-methylimidazole-4-sulfonamide has a molecular weight of 307.85 g/mol, XLogP of 2.14, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2,2-dimethylbutyl)-1-ethyl-2-methylimidazole-4-sulfonamide is sourced from PubChem (CID 106145989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).