2-bromo-N-[2-(1H-imidazol-5-yl)ethyl]-4-(methylaminomethyl)benzenesulfonamide

C13H17BrN4O2S — CID 106066538

IUPAC2-bromo-N-[2-(1H-imidazol-5-yl)ethyl]-4-(methylaminomethyl)benzenesulfonamide
SMILESCNCc1ccc(S(=O)(=O)NCCc2cnc[nH]2)c(Br)c1
InChIInChI=1S/C13H17BrN4O2S/c1-15-7-10-2-3-13(12(14)6-10)21(19,20)18-5-4-11-8-16-9-17-11/h2-3,6,8-9,15,18H,4-5,7H2,1H3,(H,16,17)
InChIKeyWBWYIZYHJDOTLZ-UHFFFAOYSA-N
MW373.28 g/mol
LogP1.41
Rot. Bonds7

About 2-bromo-N-[2-(1H-imidazol-5-yl)ethyl]-4-(methylaminomethyl)benzenesulfonamide

2-bromo-N-[2-(1H-imidazol-5-yl)ethyl]-4-(methylaminomethyl)benzenesulfonamide (PubChem CID 106066538) has the molecular formula C13H17BrN4O2S and a molecular weight of 373.28 g/mol. Its IUPAC name is 2-bromo-N-[2-(1H-imidazol-5-yl)ethyl]-4-(methylaminomethyl)benzenesulfonamide.

Molecular Properties

Compound Name2-bromo-N-[2-(1H-imidazol-5-yl)ethyl]-4-(methylaminomethyl)benzenesulfonamide
PubChem CID106066538
Molecular FormulaC13H17BrN4O2S
Molecular Weight373.28 g/mol
Exact Mass372.03
IUPAC Name2-bromo-N-[2-(1H-imidazol-5-yl)ethyl]-4-(methylaminomethyl)benzenesulfonamide
SMILESCNCc1ccc(S(=O)(=O)NCCc2cnc[nH]2)c(Br)c1
InChIInChI=1S/C13H17BrN4O2S/c1-15-7-10-2-3-13(12(14)6-10)21(19,20)18-5-4-11-8-16-9-17-11/h2-3,6,8-9,15,18H,4-5,7H2,1H3,(H,16,17)
InChIKeyWBWYIZYHJDOTLZ-UHFFFAOYSA-N
XLogP1.41
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.28
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-bromo-4-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]benzenesulfonamide
CID 65231327
2-bromo-N-[2-(1H-imidazol-2-yl)ethyl]-4-(methylaminomethyl)benzenesulfonamide
CID 106085186
2-bromo-4-(methylaminomethyl)-N-pentylbenzenesulfonamide
CID 106058201
2-bromo-4-(methylaminomethyl)-N-(2-propan-2-yloxyethyl)benzenesulfonamide
CID 106077493
2,5-dibromo-N-[2-(1H-imidazol-5-yl)ethyl]thiophene-3-sulfonamide
CID 65231462
2-bromo-N-(1H-imidazol-2-ylmethyl)-4-(methylaminomethyl)benzenesulfonamide
CID 106069259
2-bromo-N-(2-imidazol-1-ylethyl)-4-(methylaminomethyl)benzenesulfonamide
CID 106018081
4-chloro-N-[2-(1H-imidazol-5-yl)ethyl]-2-methoxybenzenesulfonamide
CID 65231192
N-[2-(1H-imidazol-5-yl)ethyl]-5-methyl-4-(methylaminomethyl)-1H-pyrazole-3-sulfonamide
CID 106066522
3-bromo-5-chloro-N-[2-(1H-imidazol-5-yl)ethyl]-2-methoxybenzenesulfonamide
CID 65231743
4-(aminomethyl)-N-[2-(1H-imidazol-5-yl)ethyl]benzenesulfonamide
CID 65231853
2-(ethylamino)-N-[2-(1H-imidazol-5-yl)ethyl]benzenesulfonamide
CID 65231081

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[2-(1H-imidazol-5-yl)ethyl]-4-(methylaminomethyl)benzenesulfonamide?
The IUPAC name of 2-bromo-N-[2-(1H-imidazol-5-yl)ethyl]-4-(methylaminomethyl)benzenesulfonamide (CID 106066538) is 2-bromo-N-[2-(1H-imidazol-5-yl)ethyl]-4-(methylaminomethyl)benzenesulfonamide.
What is the SMILES notation for 2-bromo-N-[2-(1H-imidazol-5-yl)ethyl]-4-(methylaminomethyl)benzenesulfonamide?
The canonical SMILES for 2-bromo-N-[2-(1H-imidazol-5-yl)ethyl]-4-(methylaminomethyl)benzenesulfonamide is CNCc1ccc(S(=O)(=O)NCCc2cnc[nH]2)c(Br)c1.
What is the InChIKey of 2-bromo-N-[2-(1H-imidazol-5-yl)ethyl]-4-(methylaminomethyl)benzenesulfonamide?
The InChIKey is WBWYIZYHJDOTLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN4O2S/c1-15-7-10-2-3-13(12(14)6-10)21(19,20)18-5-4-11-8-16-9-17-11/h2-3,6,8-9,15,18H,4-5,7H2,1H3,(H,16,17).
What are the key properties of 2-bromo-N-[2-(1H-imidazol-5-yl)ethyl]-4-(methylaminomethyl)benzenesulfonamide?
2-bromo-N-[2-(1H-imidazol-5-yl)ethyl]-4-(methylaminomethyl)benzenesulfonamide has a molecular weight of 373.28 g/mol, XLogP of 1.41, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[2-(1H-imidazol-5-yl)ethyl]-4-(methylaminomethyl)benzenesulfonamide is sourced from PubChem (CID 106066538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).