N-[3-(benzimidazol-1-yl)propyl]-1-bromomethanesulfonamide

C11H14BrN3O2S — CID 83093191

IUPACN-[3-(benzimidazol-1-yl)propyl]-1-bromomethanesulfonamide
SMILESO=S(=O)(CBr)NCCCn1cnc2ccccc21
InChIInChI=1S/C11H14BrN3O2S/c12-8-18(16,17)14-6-3-7-15-9-13-10-4-1-2-5-11(10)15/h1-2,4-5,9,14H,3,6-8H2
InChIKeyBPMQAEHPAYLZSX-UHFFFAOYSA-N
MW332.22 g/mol
LogP1.70
Rot. Bonds6

About N-[3-(benzimidazol-1-yl)propyl]-1-bromomethanesulfonamide

N-[3-(benzimidazol-1-yl)propyl]-1-bromomethanesulfonamide (PubChem CID 83093191) has the molecular formula C11H14BrN3O2S and a molecular weight of 332.22 g/mol. Its IUPAC name is N-[3-(benzimidazol-1-yl)propyl]-1-bromomethanesulfonamide.

Molecular Properties

Compound NameN-[3-(benzimidazol-1-yl)propyl]-1-bromomethanesulfonamide
PubChem CID83093191
Molecular FormulaC11H14BrN3O2S
Molecular Weight332.22 g/mol
Exact Mass331.00
IUPAC NameN-[3-(benzimidazol-1-yl)propyl]-1-bromomethanesulfonamide
SMILESO=S(=O)(CBr)NCCCn1cnc2ccccc21
InChIInChI=1S/C11H14BrN3O2S/c12-8-18(16,17)14-6-3-7-15-9-13-10-4-1-2-5-11(10)15/h1-2,4-5,9,14H,3,6-8H2
InChIKeyBPMQAEHPAYLZSX-UHFFFAOYSA-N
XLogP1.70
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.22
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(benzimidazol-1-yl)propyl]-2,4-difluorobenzenesulfonamide
CID 51200722
6-(benzimidazol-1-yl)hexane-1-sulfonic acid
CID 18415223
bis(1-butylbenzimidazole);ethane
CID 142164287
N-[3-(benzimidazol-1-yl)propyl]-2,2-dimethylpropanamide
CID 47127030
2-(benzimidazol-1-yl)ethanesulfonyl fluoride
CID 4107358
3-(benzimidazol-1-yl)-N-(2-methoxyethyl)propan-1-amine
CID 60721061
1-(6-chlorohexyl)benzimidazole
CID 62228178
1-[3-[3-(benzimidazol-1-yl)propyldisulfanyl]propyl]benzimidazole
CID 159358672
N-[3-(benzimidazol-1-yl)propyl]-4-chlorobutanamide
CID 63308679
N-[3-(benzimidazol-1-yl)propyl]-2,6-difluorobenzamide
CID 86912487
(E)-4-[3-(benzimidazol-1-yl)propylamino]-4-oxobut-2-enoic acid
CID 60940726
3-(benzimidazol-1-yl)propyl-trichlorosilane
CID 59630441

Frequently Asked Questions

What is the IUPAC name of N-[3-(benzimidazol-1-yl)propyl]-1-bromomethanesulfonamide?
The IUPAC name of N-[3-(benzimidazol-1-yl)propyl]-1-bromomethanesulfonamide (CID 83093191) is N-[3-(benzimidazol-1-yl)propyl]-1-bromomethanesulfonamide.
What is the SMILES notation for N-[3-(benzimidazol-1-yl)propyl]-1-bromomethanesulfonamide?
The canonical SMILES for N-[3-(benzimidazol-1-yl)propyl]-1-bromomethanesulfonamide is O=S(=O)(CBr)NCCCn1cnc2ccccc21.
What is the InChIKey of N-[3-(benzimidazol-1-yl)propyl]-1-bromomethanesulfonamide?
The InChIKey is BPMQAEHPAYLZSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrN3O2S/c12-8-18(16,17)14-6-3-7-15-9-13-10-4-1-2-5-11(10)15/h1-2,4-5,9,14H,3,6-8H2.
What are the key properties of N-[3-(benzimidazol-1-yl)propyl]-1-bromomethanesulfonamide?
N-[3-(benzimidazol-1-yl)propyl]-1-bromomethanesulfonamide has a molecular weight of 332.22 g/mol, XLogP of 1.70, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(benzimidazol-1-yl)propyl]-1-bromomethanesulfonamide is sourced from PubChem (CID 83093191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).