N-(2-bromo-2-cyclopropylethyl)-1-methylimidazole-4-sulfonamide

C9H14BrN3O2S — CID 114294580

IUPACN-(2-bromo-2-cyclopropylethyl)-1-methylimidazole-4-sulfonamide
SMILESCn1cnc(S(=O)(=O)NCC(Br)C2CC2)c1
InChIInChI=1S/C9H14BrN3O2S/c1-13-5-9(11-6-13)16(14,15)12-4-8(10)7-2-3-7/h5-8,12H,2-4H2,1H3
InChIKeyOUFSNYFKLOSCJW-UHFFFAOYSA-N
MW308.20 g/mol
LogP0.87
Rot. Bonds5

About N-(2-bromo-2-cyclopropylethyl)-1-methylimidazole-4-sulfonamide

N-(2-bromo-2-cyclopropylethyl)-1-methylimidazole-4-sulfonamide (PubChem CID 114294580) has the molecular formula C9H14BrN3O2S and a molecular weight of 308.20 g/mol. Its IUPAC name is N-(2-bromo-2-cyclopropylethyl)-1-methylimidazole-4-sulfonamide.

Molecular Properties

Compound NameN-(2-bromo-2-cyclopropylethyl)-1-methylimidazole-4-sulfonamide
PubChem CID114294580
Molecular FormulaC9H14BrN3O2S
Molecular Weight308.20 g/mol
Exact Mass307.00
IUPAC NameN-(2-bromo-2-cyclopropylethyl)-1-methylimidazole-4-sulfonamide
SMILESCn1cnc(S(=O)(=O)NCC(Br)C2CC2)c1
InChIInChI=1S/C9H14BrN3O2S/c1-13-5-9(11-6-13)16(14,15)12-4-8(10)7-2-3-7/h5-8,12H,2-4H2,1H3
InChIKeyOUFSNYFKLOSCJW-UHFFFAOYSA-N
XLogP0.87
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.20
LogP ≤ 50.87
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-(2-bromo-2-cyclopropylethyl)-1-ethylimidazole-4-sulfonamide
CID 114294574
N-(2-aminobutyl)-1-methylimidazole-4-sulfonamide
CID 63730763
N-(3-amino-2-methylpropyl)-1-methylimidazole-4-sulfonamide
CID 62666691
N-(2,3-dihydroxypropyl)-1-methylimidazole-4-sulfonamide
CID 66175851
N-(3-bromobutyl)-1-methylimidazole-4-sulfonamide
CID 114297718
2-methyl-3-[(1-methylimidazol-4-yl)sulfonylamino]propanoic acid
CID 62675882
N-[(2S)-2-cyclopropyl-2-hydroxypropyl]-1-methylimidazole-4-sulfonamide
CID 97355129
1-methyl-N-(pyrrolidin-2-ylmethyl)imidazole-4-sulfonamide
CID 62541638
1-methyl-N-[2-(propan-2-ylamino)ethyl]imidazole-4-sulfonamide
CID 62664968
4,4-dimethyl-2-[[(1-methylimidazol-4-yl)sulfonylamino]methyl]pentanoic acid
CID 107474612
1-methyl-N-piperidin-4-ylimidazole-4-sulfonamide
CID 62375787
N-[[1-(2-bromoethyl)cyclopropyl]methyl]-1-methylimidazole-4-sulfonamide
CID 114758687

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-2-cyclopropylethyl)-1-methylimidazole-4-sulfonamide?
The IUPAC name of N-(2-bromo-2-cyclopropylethyl)-1-methylimidazole-4-sulfonamide (CID 114294580) is N-(2-bromo-2-cyclopropylethyl)-1-methylimidazole-4-sulfonamide.
What is the SMILES notation for N-(2-bromo-2-cyclopropylethyl)-1-methylimidazole-4-sulfonamide?
The canonical SMILES for N-(2-bromo-2-cyclopropylethyl)-1-methylimidazole-4-sulfonamide is Cn1cnc(S(=O)(=O)NCC(Br)C2CC2)c1.
What is the InChIKey of N-(2-bromo-2-cyclopropylethyl)-1-methylimidazole-4-sulfonamide?
The InChIKey is OUFSNYFKLOSCJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14BrN3O2S/c1-13-5-9(11-6-13)16(14,15)12-4-8(10)7-2-3-7/h5-8,12H,2-4H2,1H3.
What are the key properties of N-(2-bromo-2-cyclopropylethyl)-1-methylimidazole-4-sulfonamide?
N-(2-bromo-2-cyclopropylethyl)-1-methylimidazole-4-sulfonamide has a molecular weight of 308.20 g/mol, XLogP of 0.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-2-cyclopropylethyl)-1-methylimidazole-4-sulfonamide is sourced from PubChem (CID 114294580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).