N-(3-chloro-2-methylpropyl)-2-ethyl-1H-imidazole-5-sulfonamide

C9H16ClN3O2S — CID 65036950

IUPACN-(3-chloro-2-methylpropyl)-2-ethyl-1H-imidazole-5-sulfonamide
SMILESCCc1ncc(S(=O)(=O)NCC(C)CCl)[nH]1
InChIInChI=1S/C9H16ClN3O2S/c1-3-8-11-6-9(13-8)16(14,15)12-5-7(2)4-10/h6-7,12H,3-5H2,1-2H3,(H,11,13)
InChIKeyQHLFPKOQFDZEJK-UHFFFAOYSA-N
MW265.77 g/mol
LogP1.13
Rot. Bonds6

About N-(3-chloro-2-methylpropyl)-2-ethyl-1H-imidazole-5-sulfonamide

N-(3-chloro-2-methylpropyl)-2-ethyl-1H-imidazole-5-sulfonamide (PubChem CID 65036950) has the molecular formula C9H16ClN3O2S and a molecular weight of 265.77 g/mol. Its IUPAC name is N-(3-chloro-2-methylpropyl)-2-ethyl-1H-imidazole-5-sulfonamide.

Molecular Properties

Compound NameN-(3-chloro-2-methylpropyl)-2-ethyl-1H-imidazole-5-sulfonamide
PubChem CID65036950
Molecular FormulaC9H16ClN3O2S
Molecular Weight265.77 g/mol
Exact Mass265.07
IUPAC NameN-(3-chloro-2-methylpropyl)-2-ethyl-1H-imidazole-5-sulfonamide
SMILESCCc1ncc(S(=O)(=O)NCC(C)CCl)[nH]1
InChIInChI=1S/C9H16ClN3O2S/c1-3-8-11-6-9(13-8)16(14,15)12-5-7(2)4-10/h6-7,12H,3-5H2,1-2H3,(H,11,13)
InChIKeyQHLFPKOQFDZEJK-UHFFFAOYSA-N
XLogP1.13
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.77
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-methylpropyl)-2-ethyl-1H-imidazole-5-sulfonamide?
The IUPAC name of N-(3-chloro-2-methylpropyl)-2-ethyl-1H-imidazole-5-sulfonamide (CID 65036950) is N-(3-chloro-2-methylpropyl)-2-ethyl-1H-imidazole-5-sulfonamide.
What is the SMILES notation for N-(3-chloro-2-methylpropyl)-2-ethyl-1H-imidazole-5-sulfonamide?
The canonical SMILES for N-(3-chloro-2-methylpropyl)-2-ethyl-1H-imidazole-5-sulfonamide is CCc1ncc(S(=O)(=O)NCC(C)CCl)[nH]1.
What is the InChIKey of N-(3-chloro-2-methylpropyl)-2-ethyl-1H-imidazole-5-sulfonamide?
The InChIKey is QHLFPKOQFDZEJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16ClN3O2S/c1-3-8-11-6-9(13-8)16(14,15)12-5-7(2)4-10/h6-7,12H,3-5H2,1-2H3,(H,11,13).
What are the key properties of N-(3-chloro-2-methylpropyl)-2-ethyl-1H-imidazole-5-sulfonamide?
N-(3-chloro-2-methylpropyl)-2-ethyl-1H-imidazole-5-sulfonamide has a molecular weight of 265.77 g/mol, XLogP of 1.13, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-methylpropyl)-2-ethyl-1H-imidazole-5-sulfonamide is sourced from PubChem (CID 65036950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).