N-[4-(bromomethyl)oxan-4-yl]-2-ethyl-1H-imidazole-5-sulfonamide

C11H18BrN3O3S — CID 114170642

IUPACN-[4-(bromomethyl)oxan-4-yl]-2-ethyl-1H-imidazole-5-sulfonamide
SMILESCCc1ncc(S(=O)(=O)NC2(CBr)CCOCC2)[nH]1
InChIInChI=1S/C11H18BrN3O3S/c1-2-9-13-7-10(14-9)19(16,17)15-11(8-12)3-5-18-6-4-11/h7,15H,2-6,8H2,1H3,(H,13,14)
InChIKeyUYLMVKKJCDPGHA-UHFFFAOYSA-N
MW352.25 g/mol
LogP1.19
Rot. Bonds5

About N-[4-(bromomethyl)oxan-4-yl]-2-ethyl-1H-imidazole-5-sulfonamide

N-[4-(bromomethyl)oxan-4-yl]-2-ethyl-1H-imidazole-5-sulfonamide (PubChem CID 114170642) has the molecular formula C11H18BrN3O3S and a molecular weight of 352.25 g/mol. Its IUPAC name is N-[4-(bromomethyl)oxan-4-yl]-2-ethyl-1H-imidazole-5-sulfonamide.

Molecular Properties

Compound NameN-[4-(bromomethyl)oxan-4-yl]-2-ethyl-1H-imidazole-5-sulfonamide
PubChem CID114170642
Molecular FormulaC11H18BrN3O3S
Molecular Weight352.25 g/mol
Exact Mass351.03
IUPAC NameN-[4-(bromomethyl)oxan-4-yl]-2-ethyl-1H-imidazole-5-sulfonamide
SMILESCCc1ncc(S(=O)(=O)NC2(CBr)CCOCC2)[nH]1
InChIInChI=1S/C11H18BrN3O3S/c1-2-9-13-7-10(14-9)19(16,17)15-11(8-12)3-5-18-6-4-11/h7,15H,2-6,8H2,1H3,(H,13,14)
InChIKeyUYLMVKKJCDPGHA-UHFFFAOYSA-N
XLogP1.19
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.25
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(2-ethyl-1H-imidazol-5-yl)sulfonylamino]oxane-4-carboxylic acid
CID 115291980
2-[1-[(2-ethyl-1H-imidazol-5-yl)sulfonylamino]cyclobutyl]acetic acid
CID 79845600
N-(2-bromoethyl)-2-ethyl-1H-imidazole-5-sulfonamide
CID 114298250
N-[4-(bromomethyl)oxan-4-yl]-5-fluoropyridine-3-sulfonamide
CID 106301327
2-ethyl-N-(3-ethylpentan-3-yl)-1H-imidazole-5-sulfonamide
CID 65042707
N-[(1S)-1-(4-bromophenyl)ethyl]-2-ethyl-1H-imidazole-5-sulfonamide
CID 107868964
2-ethyl-N-[(3R,4R)-4-pyrrolidin-1-yloxolan-3-yl]-1H-imidazole-5-sulfonamide
CID 122557328
N-(2-amino-2-methylpropyl)-2-ethyl-1H-imidazole-5-sulfonamide
CID 115303585
N-(5-bromo-4-methyl-2-pyridinyl)-2-ethyl-1H-imidazole-5-sulfonamide
CID 79729505
2-ethyl-N-[(2-ethylphenyl)methyl]-1H-imidazole-5-sulfonamide
CID 64693083
N-(2-cyclopropylpropyl)-2-ethyl-1H-imidazole-5-sulfonamide
CID 113476004
2-methyl-N-[(4-methyloxan-4-yl)methyl]-1H-imidazole-5-sulfonamide
CID 113349686

Frequently Asked Questions

What is the IUPAC name of N-[4-(bromomethyl)oxan-4-yl]-2-ethyl-1H-imidazole-5-sulfonamide?
The IUPAC name of N-[4-(bromomethyl)oxan-4-yl]-2-ethyl-1H-imidazole-5-sulfonamide (CID 114170642) is N-[4-(bromomethyl)oxan-4-yl]-2-ethyl-1H-imidazole-5-sulfonamide.
What is the SMILES notation for N-[4-(bromomethyl)oxan-4-yl]-2-ethyl-1H-imidazole-5-sulfonamide?
The canonical SMILES for N-[4-(bromomethyl)oxan-4-yl]-2-ethyl-1H-imidazole-5-sulfonamide is CCc1ncc(S(=O)(=O)NC2(CBr)CCOCC2)[nH]1.
What is the InChIKey of N-[4-(bromomethyl)oxan-4-yl]-2-ethyl-1H-imidazole-5-sulfonamide?
The InChIKey is UYLMVKKJCDPGHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18BrN3O3S/c1-2-9-13-7-10(14-9)19(16,17)15-11(8-12)3-5-18-6-4-11/h7,15H,2-6,8H2,1H3,(H,13,14).
What are the key properties of N-[4-(bromomethyl)oxan-4-yl]-2-ethyl-1H-imidazole-5-sulfonamide?
N-[4-(bromomethyl)oxan-4-yl]-2-ethyl-1H-imidazole-5-sulfonamide has a molecular weight of 352.25 g/mol, XLogP of 1.19, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(bromomethyl)oxan-4-yl]-2-ethyl-1H-imidazole-5-sulfonamide is sourced from PubChem (CID 114170642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).