N-(2-bromoethyl)-2-methyl-N-propyl-1H-imidazole-5-sulfonamide

C9H16BrN3O2S — CID 80673300

IUPACN-(2-bromoethyl)-2-methyl-N-propyl-1H-imidazole-5-sulfonamide
SMILESCCCN(CCBr)S(=O)(=O)c1cnc(C)[nH]1
InChIInChI=1S/C9H16BrN3O2S/c1-3-5-13(6-4-10)16(14,15)9-7-11-8(2)12-9/h7H,3-6H2,1-2H3,(H,11,12)
InChIKeyWLRSVOZFBWLKPP-UHFFFAOYSA-N
MW310.22 g/mol
LogP1.51
Rot. Bonds6

About N-(2-bromoethyl)-2-methyl-N-propyl-1H-imidazole-5-sulfonamide

N-(2-bromoethyl)-2-methyl-N-propyl-1H-imidazole-5-sulfonamide (PubChem CID 80673300) has the molecular formula C9H16BrN3O2S and a molecular weight of 310.22 g/mol. Its IUPAC name is N-(2-bromoethyl)-2-methyl-N-propyl-1H-imidazole-5-sulfonamide.

Molecular Properties

Compound NameN-(2-bromoethyl)-2-methyl-N-propyl-1H-imidazole-5-sulfonamide
PubChem CID80673300
Molecular FormulaC9H16BrN3O2S
Molecular Weight310.22 g/mol
Exact Mass309.01
IUPAC NameN-(2-bromoethyl)-2-methyl-N-propyl-1H-imidazole-5-sulfonamide
SMILESCCCN(CCBr)S(=O)(=O)c1cnc(C)[nH]1
InChIInChI=1S/C9H16BrN3O2S/c1-3-5-13(6-4-10)16(14,15)9-7-11-8(2)12-9/h7H,3-6H2,1-2H3,(H,11,12)
InChIKeyWLRSVOZFBWLKPP-UHFFFAOYSA-N
XLogP1.51
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.22
LogP ≤ 51.51
H-Bond Donors ≤ 51
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-(2-bromoethyl)-2-methyl-N-propyl-1H-imidazole-5-sulfonamide?
The IUPAC name of N-(2-bromoethyl)-2-methyl-N-propyl-1H-imidazole-5-sulfonamide (CID 80673300) is N-(2-bromoethyl)-2-methyl-N-propyl-1H-imidazole-5-sulfonamide.
What is the SMILES notation for N-(2-bromoethyl)-2-methyl-N-propyl-1H-imidazole-5-sulfonamide?
The canonical SMILES for N-(2-bromoethyl)-2-methyl-N-propyl-1H-imidazole-5-sulfonamide is CCCN(CCBr)S(=O)(=O)c1cnc(C)[nH]1.
What is the InChIKey of N-(2-bromoethyl)-2-methyl-N-propyl-1H-imidazole-5-sulfonamide?
The InChIKey is WLRSVOZFBWLKPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16BrN3O2S/c1-3-5-13(6-4-10)16(14,15)9-7-11-8(2)12-9/h7H,3-6H2,1-2H3,(H,11,12).
What are the key properties of N-(2-bromoethyl)-2-methyl-N-propyl-1H-imidazole-5-sulfonamide?
N-(2-bromoethyl)-2-methyl-N-propyl-1H-imidazole-5-sulfonamide has a molecular weight of 310.22 g/mol, XLogP of 1.51, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-2-methyl-N-propyl-1H-imidazole-5-sulfonamide is sourced from PubChem (CID 80673300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).