2-bromo-N-(2-imidazol-1-ylethyl)-4-(methylaminomethyl)benzenesulfonamide

C13H17BrN4O2S — CID 106018081

IUPAC2-bromo-N-(2-imidazol-1-ylethyl)-4-(methylaminomethyl)benzenesulfonamide
SMILESCNCc1ccc(S(=O)(=O)NCCn2ccnc2)c(Br)c1
InChIInChI=1S/C13H17BrN4O2S/c1-15-9-11-2-3-13(12(14)8-11)21(19,20)17-5-7-18-6-4-16-10-18/h2-4,6,8,10,15,17H,5,7,9H2,1H3
InChIKeyYWQGJCDRYQHYMC-UHFFFAOYSA-N
MW373.28 g/mol
LogP1.34
Rot. Bonds7

About 2-bromo-N-(2-imidazol-1-ylethyl)-4-(methylaminomethyl)benzenesulfonamide

2-bromo-N-(2-imidazol-1-ylethyl)-4-(methylaminomethyl)benzenesulfonamide (PubChem CID 106018081) has the molecular formula C13H17BrN4O2S and a molecular weight of 373.28 g/mol. Its IUPAC name is 2-bromo-N-(2-imidazol-1-ylethyl)-4-(methylaminomethyl)benzenesulfonamide.

Molecular Properties

Compound Name2-bromo-N-(2-imidazol-1-ylethyl)-4-(methylaminomethyl)benzenesulfonamide
PubChem CID106018081
Molecular FormulaC13H17BrN4O2S
Molecular Weight373.28 g/mol
Exact Mass372.03
IUPAC Name2-bromo-N-(2-imidazol-1-ylethyl)-4-(methylaminomethyl)benzenesulfonamide
SMILESCNCc1ccc(S(=O)(=O)NCCn2ccnc2)c(Br)c1
InChIInChI=1S/C13H17BrN4O2S/c1-15-9-11-2-3-13(12(14)8-11)21(19,20)17-5-7-18-6-4-16-10-18/h2-4,6,8,10,15,17H,5,7,9H2,1H3
InChIKeyYWQGJCDRYQHYMC-UHFFFAOYSA-N
XLogP1.34
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.28
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2,5-dibromo-N-(3-imidazol-1-ylpropyl)-4-methylbenzenesulfonamide
CID 81427897
2-bromo-4-fluoro-N-(4-imidazol-1-ylbutyl)benzenesulfonamide
CID 61069449
2-bromo-4-(methylaminomethyl)-N-pentylbenzenesulfonamide
CID 106058201
2-bromo-4-(methylaminomethyl)-N-(2-propan-2-yloxyethyl)benzenesulfonamide
CID 106077493
1-[3-bromo-4-(imidazol-1-ylmethyl)phenyl]-N-methylmethanamine
CID 102772106
5-(aminomethyl)-2-ethyl-N-(2-imidazol-1-ylethyl)benzenesulfonamide
CID 106018079
2-bromo-N-[2-(1H-imidazol-2-yl)ethyl]-4-(methylaminomethyl)benzenesulfonamide
CID 106085186
2-bromo-N-[2-(1H-imidazol-5-yl)ethyl]-4-(methylaminomethyl)benzenesulfonamide
CID 106066538
4-fluoro-N-(2-imidazol-1-ylethyl)-3-(methylaminomethyl)benzenesulfonamide
CID 106018108
4-amino-N-(2-imidazol-1-ylethyl)-2-methoxybenzenesulfonamide
CID 61325918
3-bromo-N-(2-imidazol-1-ylethyl)thiophene-2-sulfonamide
CID 61072946
2-bromo-N-(1H-imidazol-2-ylmethyl)-4-(methylaminomethyl)benzenesulfonamide
CID 106069259

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(2-imidazol-1-ylethyl)-4-(methylaminomethyl)benzenesulfonamide?
The IUPAC name of 2-bromo-N-(2-imidazol-1-ylethyl)-4-(methylaminomethyl)benzenesulfonamide (CID 106018081) is 2-bromo-N-(2-imidazol-1-ylethyl)-4-(methylaminomethyl)benzenesulfonamide.
What is the SMILES notation for 2-bromo-N-(2-imidazol-1-ylethyl)-4-(methylaminomethyl)benzenesulfonamide?
The canonical SMILES for 2-bromo-N-(2-imidazol-1-ylethyl)-4-(methylaminomethyl)benzenesulfonamide is CNCc1ccc(S(=O)(=O)NCCn2ccnc2)c(Br)c1.
What is the InChIKey of 2-bromo-N-(2-imidazol-1-ylethyl)-4-(methylaminomethyl)benzenesulfonamide?
The InChIKey is YWQGJCDRYQHYMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN4O2S/c1-15-9-11-2-3-13(12(14)8-11)21(19,20)17-5-7-18-6-4-16-10-18/h2-4,6,8,10,15,17H,5,7,9H2,1H3.
What are the key properties of 2-bromo-N-(2-imidazol-1-ylethyl)-4-(methylaminomethyl)benzenesulfonamide?
2-bromo-N-(2-imidazol-1-ylethyl)-4-(methylaminomethyl)benzenesulfonamide has a molecular weight of 373.28 g/mol, XLogP of 1.34, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(2-imidazol-1-ylethyl)-4-(methylaminomethyl)benzenesulfonamide is sourced from PubChem (CID 106018081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).