N-[(3-chlorocyclohexyl)methyl]-1-ethyl-2-methylimidazole-4-sulfonamide

C13H22ClN3O2S — CID 106136042

IUPACN-[(3-chlorocyclohexyl)methyl]-1-ethyl-2-methylimidazole-4-sulfonamide
SMILESCCn1cc(S(=O)(=O)NCC2CCCC(Cl)C2)nc1C
InChIInChI=1S/C13H22ClN3O2S/c1-3-17-9-13(16-10(17)2)20(18,19)15-8-11-5-4-6-12(14)7-11/h9,11-12,15H,3-8H2,1-2H3
InChIKeyWDNIGVMVAMWNQI-UHFFFAOYSA-N
MW319.86 g/mol
LogP2.29
Rot. Bonds5

About N-[(3-chlorocyclohexyl)methyl]-1-ethyl-2-methylimidazole-4-sulfonamide

N-[(3-chlorocyclohexyl)methyl]-1-ethyl-2-methylimidazole-4-sulfonamide (PubChem CID 106136042) has the molecular formula C13H22ClN3O2S and a molecular weight of 319.86 g/mol. Its IUPAC name is N-[(3-chlorocyclohexyl)methyl]-1-ethyl-2-methylimidazole-4-sulfonamide.

Molecular Properties

Compound NameN-[(3-chlorocyclohexyl)methyl]-1-ethyl-2-methylimidazole-4-sulfonamide
PubChem CID106136042
Molecular FormulaC13H22ClN3O2S
Molecular Weight319.86 g/mol
Exact Mass319.11
IUPAC NameN-[(3-chlorocyclohexyl)methyl]-1-ethyl-2-methylimidazole-4-sulfonamide
SMILESCCn1cc(S(=O)(=O)NCC2CCCC(Cl)C2)nc1C
InChIInChI=1S/C13H22ClN3O2S/c1-3-17-9-13(16-10(17)2)20(18,19)15-8-11-5-4-6-12(14)7-11/h9,11-12,15H,3-8H2,1-2H3
InChIKeyWDNIGVMVAMWNQI-UHFFFAOYSA-N
XLogP2.29
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.86
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-chlorocyclohexyl)methyl]-1-ethyl-2-methylimidazole-4-sulfonamide?
The IUPAC name of N-[(3-chlorocyclohexyl)methyl]-1-ethyl-2-methylimidazole-4-sulfonamide (CID 106136042) is N-[(3-chlorocyclohexyl)methyl]-1-ethyl-2-methylimidazole-4-sulfonamide.
What is the SMILES notation for N-[(3-chlorocyclohexyl)methyl]-1-ethyl-2-methylimidazole-4-sulfonamide?
The canonical SMILES for N-[(3-chlorocyclohexyl)methyl]-1-ethyl-2-methylimidazole-4-sulfonamide is CCn1cc(S(=O)(=O)NCC2CCCC(Cl)C2)nc1C.
What is the InChIKey of N-[(3-chlorocyclohexyl)methyl]-1-ethyl-2-methylimidazole-4-sulfonamide?
The InChIKey is WDNIGVMVAMWNQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22ClN3O2S/c1-3-17-9-13(16-10(17)2)20(18,19)15-8-11-5-4-6-12(14)7-11/h9,11-12,15H,3-8H2,1-2H3.
What are the key properties of N-[(3-chlorocyclohexyl)methyl]-1-ethyl-2-methylimidazole-4-sulfonamide?
N-[(3-chlorocyclohexyl)methyl]-1-ethyl-2-methylimidazole-4-sulfonamide has a molecular weight of 319.86 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorocyclohexyl)methyl]-1-ethyl-2-methylimidazole-4-sulfonamide is sourced from PubChem (CID 106136042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).