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

C13H18N4O2S — CID 106085257

IUPACN-[2-(1H-imidazol-2-yl)ethyl]-2-(methylaminomethyl)benzenesulfonamide
SMILESCNCc1ccccc1S(=O)(=O)NCCc1ncc[nH]1
InChIInChI=1S/C13H18N4O2S/c1-14-10-11-4-2-3-5-12(11)20(18,19)17-7-6-13-15-8-9-16-13/h2-5,8-9,14,17H,6-7,10H2,1H3,(H,15,16)
InChIKeyVPVYUXOPZTYDEW-UHFFFAOYSA-N
MW294.38 g/mol
LogP0.65
Rot. Bonds7

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

N-[2-(1H-imidazol-2-yl)ethyl]-2-(methylaminomethyl)benzenesulfonamide (PubChem CID 106085257) has the molecular formula C13H18N4O2S and a molecular weight of 294.38 g/mol. Its IUPAC name is N-[2-(1H-imidazol-2-yl)ethyl]-2-(methylaminomethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[2-(1H-imidazol-2-yl)ethyl]-2-(methylaminomethyl)benzenesulfonamide
PubChem CID106085257
Molecular FormulaC13H18N4O2S
Molecular Weight294.38 g/mol
Exact Mass294.12
IUPAC NameN-[2-(1H-imidazol-2-yl)ethyl]-2-(methylaminomethyl)benzenesulfonamide
SMILESCNCc1ccccc1S(=O)(=O)NCCc1ncc[nH]1
InChIInChI=1S/C13H18N4O2S/c1-14-10-11-4-2-3-5-12(11)20(18,19)17-7-6-13-15-8-9-16-13/h2-5,8-9,14,17H,6-7,10H2,1H3,(H,15,16)
InChIKeyVPVYUXOPZTYDEW-UHFFFAOYSA-N
XLogP0.65
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 50.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-(ethylaminomethyl)-N-(1H-imidazol-2-ylmethyl)benzenesulfonamide
CID 106069257
2-bromo-N-[2-(1H-imidazol-2-yl)ethyl]-4-(methylaminomethyl)benzenesulfonamide
CID 106085186
2-bromo-N-[2-(1H-imidazol-2-yl)ethyl]-5-(methylaminomethyl)thiophene-3-sulfonamide
CID 106085272
2-[(cyclopropylamino)methyl]-N-(1H-imidazol-2-ylmethyl)benzenesulfonamide
CID 106069321
N-[2-(1H-imidazol-2-yl)ethyl]-1-[3-(methylaminomethyl)phenyl]methanesulfonamide
CID 106085203
1-ethyl-N-[2-(1H-imidazol-2-yl)ethyl]-5-(methylaminomethyl)pyrrole-3-sulfonamide
CID 106085262
5-(aminomethyl)-N-[2-(1H-imidazol-2-yl)ethyl]-2-methylfuran-3-sulfonamide
CID 106085167
5-(aminomethyl)-N-[2-(1H-imidazol-2-yl)ethyl]-2,3-dimethylbenzenesulfonamide
CID 106085239
2-(methylaminomethyl)-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide
CID 106016129
6-(aminomethyl)-N-[2-(1H-imidazol-2-yl)ethyl]pyridine-3-sulfonamide
CID 114613759
2-(methylaminomethyl)-N-[(2-methylpyrazol-3-yl)methyl]benzenesulfonamide
CID 106065065
N-[2-(1H-imidazol-2-yl)ethyl]-1-[2-(methylamino)ethyl]pyrazole-4-sulfonamide
CID 106085254

Frequently Asked Questions

What is the IUPAC name of N-[2-(1H-imidazol-2-yl)ethyl]-2-(methylaminomethyl)benzenesulfonamide?
The IUPAC name of N-[2-(1H-imidazol-2-yl)ethyl]-2-(methylaminomethyl)benzenesulfonamide (CID 106085257) is N-[2-(1H-imidazol-2-yl)ethyl]-2-(methylaminomethyl)benzenesulfonamide.
What is the SMILES notation for N-[2-(1H-imidazol-2-yl)ethyl]-2-(methylaminomethyl)benzenesulfonamide?
The canonical SMILES for N-[2-(1H-imidazol-2-yl)ethyl]-2-(methylaminomethyl)benzenesulfonamide is CNCc1ccccc1S(=O)(=O)NCCc1ncc[nH]1.
What is the InChIKey of N-[2-(1H-imidazol-2-yl)ethyl]-2-(methylaminomethyl)benzenesulfonamide?
The InChIKey is VPVYUXOPZTYDEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2S/c1-14-10-11-4-2-3-5-12(11)20(18,19)17-7-6-13-15-8-9-16-13/h2-5,8-9,14,17H,6-7,10H2,1H3,(H,15,16).
What are the key properties of N-[2-(1H-imidazol-2-yl)ethyl]-2-(methylaminomethyl)benzenesulfonamide?
N-[2-(1H-imidazol-2-yl)ethyl]-2-(methylaminomethyl)benzenesulfonamide has a molecular weight of 294.38 g/mol, XLogP of 0.65, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1H-imidazol-2-yl)ethyl]-2-(methylaminomethyl)benzenesulfonamide is sourced from PubChem (CID 106085257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).