N-[3-(1H-imidazol-3-ium-3-yl)propyl]-4-methoxy-2,3-dimethylbenzenesulfonamide bromide

C15H22BrN3O3S — CID 82018186

IUPACN-[3-(1H-imidazol-3-ium-3-yl)propyl]-4-methoxy-2,3-dimethylbenzenesulfonamide bromide
SMILESCOc1ccc(S(=O)(=O)NCCC[n+]2cc[nH]c2)c(C)c1C.[Br-]
InChIInChI=1S/C15H21N3O3S.BrH/c1-12-13(2)15(6-5-14(12)21-3)22(19,20)17-7-4-9-18-10-8-16-11-18;/h5-6,8,10-11,17H,4,7,9H2,1-3H3;1H
InChIKeyHVWTUPGEZIPEAX-UHFFFAOYSA-N
MW404.33 g/mol
LogP-1.70
Rot. Bonds7

About N-[3-(1H-imidazol-3-ium-3-yl)propyl]-4-methoxy-2,3-dimethylbenzenesulfonamide bromide

N-[3-(1H-imidazol-3-ium-3-yl)propyl]-4-methoxy-2,3-dimethylbenzenesulfonamide bromide (PubChem CID 82018186) has the molecular formula C15H22BrN3O3S and a molecular weight of 404.33 g/mol. Its IUPAC name is N-[3-(1H-imidazol-3-ium-3-yl)propyl]-4-methoxy-2,3-dimethylbenzenesulfonamide bromide.

Molecular Properties

Compound NameN-[3-(1H-imidazol-3-ium-3-yl)propyl]-4-methoxy-2,3-dimethylbenzenesulfonamide bromide
PubChem CID82018186
Molecular FormulaC15H22BrN3O3S
Molecular Weight404.33 g/mol
Exact Mass403.06
IUPAC NameN-[3-(1H-imidazol-3-ium-3-yl)propyl]-4-methoxy-2,3-dimethylbenzenesulfonamide bromide
SMILESCOc1ccc(S(=O)(=O)NCCC[n+]2cc[nH]c2)c(C)c1C.[Br-]
InChIInChI=1S/C15H21N3O3S.BrH/c1-12-13(2)15(6-5-14(12)21-3)22(19,20)17-7-4-9-18-10-8-16-11-18;/h5-6,8,10-11,17H,4,7,9H2,1-3H3;1H
InChIKeyHVWTUPGEZIPEAX-UHFFFAOYSA-N
XLogP-1.70
TPSA75.07 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.33
LogP ≤ 5-1.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-methoxy-2,3-dimethyl-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide
CID 100546802
N-[3-(azepan-1-yl)propyl]-4-methoxy-2,3-dimethylbenzenesulfonamide
CID 100759913
N-[2-(dimethylamino)ethyl]-4-methoxy-2,3-dimethylbenzenesulfonamide
CID 95969876
4-chloro-N-[3-(1H-imidazol-3-ium-3-yl)propyl]-3-methylbenzenesulfonamide
CID 50876607
4-methoxy-2,3-dimethyl-N-(2-phenylmethoxyethyl)benzenesulfonamide
CID 100553033
2-chloro-N-(4-methoxy-2,3-dimethylphenyl)sulfonylacetamide
CID 167993137
4-methoxy-2,3-dimethyl-N-[(2R)-2-phenylpropyl]benzenesulfonamide
CID 100550950
4-ethoxy-N-(2-methoxyethyl)-2,3-dimethylbenzenesulfonamide
CID 15943936
N-[2-[(2,4-dimethoxy-3-methylphenyl)sulfonylamino]ethyl]acetamide
CID 110758714
N-(2,6-dimethylphenyl)-4-methoxy-2,3-dimethylbenzenesulfonamide
CID 99490430
4-ethoxy-2,3-dimethyl-N-(3-morpholin-4-ylpropyl)benzenesulfonamide
CID 16644712
N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-4-methoxy-2,3-dimethylbenzenesulfonamide
CID 122328631

Frequently Asked Questions

What is the IUPAC name of N-[3-(1H-imidazol-3-ium-3-yl)propyl]-4-methoxy-2,3-dimethylbenzenesulfonamide bromide?
The IUPAC name of N-[3-(1H-imidazol-3-ium-3-yl)propyl]-4-methoxy-2,3-dimethylbenzenesulfonamide bromide (CID 82018186) is N-[3-(1H-imidazol-3-ium-3-yl)propyl]-4-methoxy-2,3-dimethylbenzenesulfonamide bromide.
What is the SMILES notation for N-[3-(1H-imidazol-3-ium-3-yl)propyl]-4-methoxy-2,3-dimethylbenzenesulfonamide bromide?
The canonical SMILES for N-[3-(1H-imidazol-3-ium-3-yl)propyl]-4-methoxy-2,3-dimethylbenzenesulfonamide bromide is COc1ccc(S(=O)(=O)NCCC[n+]2cc[nH]c2)c(C)c1C.[Br-].
What is the InChIKey of N-[3-(1H-imidazol-3-ium-3-yl)propyl]-4-methoxy-2,3-dimethylbenzenesulfonamide bromide?
The InChIKey is HVWTUPGEZIPEAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3S.BrH/c1-12-13(2)15(6-5-14(12)21-3)22(19,20)17-7-4-9-18-10-8-16-11-18;/h5-6,8,10-11,17H,4,7,9H2,1-3H3;1H.
What are the key properties of N-[3-(1H-imidazol-3-ium-3-yl)propyl]-4-methoxy-2,3-dimethylbenzenesulfonamide bromide?
N-[3-(1H-imidazol-3-ium-3-yl)propyl]-4-methoxy-2,3-dimethylbenzenesulfonamide bromide has a molecular weight of 404.33 g/mol, XLogP of -1.70, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1H-imidazol-3-ium-3-yl)propyl]-4-methoxy-2,3-dimethylbenzenesulfonamide bromide is sourced from PubChem (CID 82018186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).