N-(2-bromoethyl)-2-methyl-1-propylimidazole-4-sulfonamide

C9H16BrN3O2S — CID 62064291

IUPACN-(2-bromoethyl)-2-methyl-1-propylimidazole-4-sulfonamide
SMILESCCCn1cc(S(=O)(=O)NCCBr)nc1C
InChIInChI=1S/C9H16BrN3O2S/c1-3-6-13-7-9(12-8(13)2)16(14,15)11-5-4-10/h7,11H,3-6H2,1-2H3
InChIKeyMOZGSTSMJKTDMW-UHFFFAOYSA-N
MW310.22 g/mol
LogP1.27
Rot. Bonds6

About N-(2-bromoethyl)-2-methyl-1-propylimidazole-4-sulfonamide

N-(2-bromoethyl)-2-methyl-1-propylimidazole-4-sulfonamide (PubChem CID 62064291) has the molecular formula C9H16BrN3O2S and a molecular weight of 310.22 g/mol. Its IUPAC name is N-(2-bromoethyl)-2-methyl-1-propylimidazole-4-sulfonamide.

Molecular Properties

Compound NameN-(2-bromoethyl)-2-methyl-1-propylimidazole-4-sulfonamide
PubChem CID62064291
Molecular FormulaC9H16BrN3O2S
Molecular Weight310.22 g/mol
Exact Mass309.01
IUPAC NameN-(2-bromoethyl)-2-methyl-1-propylimidazole-4-sulfonamide
SMILESCCCn1cc(S(=O)(=O)NCCBr)nc1C
InChIInChI=1S/C9H16BrN3O2S/c1-3-6-13-7-9(12-8(13)2)16(14,15)11-5-4-10/h7,11H,3-6H2,1-2H3
InChIKeyMOZGSTSMJKTDMW-UHFFFAOYSA-N
XLogP1.27
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.22
LogP ≤ 51.27
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-(2-bromoethyl)-2-methyl-1-propylimidazole-4-sulfonamide?
The IUPAC name of N-(2-bromoethyl)-2-methyl-1-propylimidazole-4-sulfonamide (CID 62064291) is N-(2-bromoethyl)-2-methyl-1-propylimidazole-4-sulfonamide.
What is the SMILES notation for N-(2-bromoethyl)-2-methyl-1-propylimidazole-4-sulfonamide?
The canonical SMILES for N-(2-bromoethyl)-2-methyl-1-propylimidazole-4-sulfonamide is CCCn1cc(S(=O)(=O)NCCBr)nc1C.
What is the InChIKey of N-(2-bromoethyl)-2-methyl-1-propylimidazole-4-sulfonamide?
The InChIKey is MOZGSTSMJKTDMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16BrN3O2S/c1-3-6-13-7-9(12-8(13)2)16(14,15)11-5-4-10/h7,11H,3-6H2,1-2H3.
What are the key properties of N-(2-bromoethyl)-2-methyl-1-propylimidazole-4-sulfonamide?
N-(2-bromoethyl)-2-methyl-1-propylimidazole-4-sulfonamide has a molecular weight of 310.22 g/mol, XLogP of 1.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-2-methyl-1-propylimidazole-4-sulfonamide is sourced from PubChem (CID 62064291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).