N-[3-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-ethylphenyl]methanesulfonamide

C13H19N3O2S — CID 54251607

IUPACN-[3-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-ethylphenyl]methanesulfonamide
SMILESCCC1=C(C=CC=C1NS(=O)(=O)C)CC2=NCCN2
InChIInChI=1S/C13H19N3O2S/c1-3-11-10(9-13-14-7-8-15-13)5-4-6-12(11)16-19(2,17)18/h4-6,16H,3,7-9H2,1-2H3,(H,14,15)
InChIKeyQXDJQYZHGOCMHG-UHFFFAOYSA-N
MW281.38 g/mol
LogP0.60
Rot. Bonds5

About N-[3-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-ethylphenyl]methanesulfonamide

N-[3-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-ethylphenyl]methanesulfonamide (PubChem CID 54251607) has the molecular formula C13H19N3O2S and a molecular weight of 281.38 g/mol. Its IUPAC name is N-[3-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-ethylphenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-ethylphenyl]methanesulfonamide
PubChem CID54251607
Molecular FormulaC13H19N3O2S
Molecular Weight281.38 g/mol
Exact Mass281.12
IUPAC NameN-[3-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-ethylphenyl]methanesulfonamide
SMILESCCC1=C(C=CC=C1NS(=O)(=O)C)CC2=NCCN2
InChIInChI=1S/C13H19N3O2S/c1-3-11-10(9-13-14-7-8-15-13)5-4-6-12(11)16-19(2,17)18/h4-6,16H,3,7-9H2,1-2H3,(H,14,15)
InChIKeyQXDJQYZHGOCMHG-UHFFFAOYSA-N
XLogP0.60
TPSA78.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity428

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-ethylphenyl]methanesulfonamide?
The IUPAC name of N-[3-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-ethylphenyl]methanesulfonamide (CID 54251607) is N-[3-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-ethylphenyl]methanesulfonamide.
What is the SMILES notation for N-[3-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-ethylphenyl]methanesulfonamide?
The canonical SMILES for N-[3-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-ethylphenyl]methanesulfonamide is CCC1=C(C=CC=C1NS(=O)(=O)C)CC2=NCCN2.
What is the InChIKey of N-[3-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-ethylphenyl]methanesulfonamide?
The InChIKey is QXDJQYZHGOCMHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2S/c1-3-11-10(9-13-14-7-8-15-13)5-4-6-12(11)16-19(2,17)18/h4-6,16H,3,7-9H2,1-2H3,(H,14,15).
What are the key properties of N-[3-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-ethylphenyl]methanesulfonamide?
N-[3-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-ethylphenyl]methanesulfonamide has a molecular weight of 281.38 g/mol, XLogP of 0.60, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-ethylphenyl]methanesulfonamide is sourced from PubChem (CID 54251607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).