N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-ethylsulfonylaniline

C12H17N3O2S — CID 10221004

IUPACN-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-ethylsulfonylaniline
SMILESCCS(=O)(=O)c1ccccc1NCC1=NCCN1
InChIInChI=1S/C12H17N3O2S/c1-2-18(16,17)11-6-4-3-5-10(11)15-9-12-13-7-8-14-12/h3-6,15H,2,7-9H2,1H3,(H,13,14)
InChIKeyZZCOHDYKTIEHEF-UHFFFAOYSA-N
MW267.35 g/mol
LogP0.89
Rot. Bonds5

About N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-ethylsulfonylaniline

N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-ethylsulfonylaniline (PubChem CID 10221004) has the molecular formula C12H17N3O2S and a molecular weight of 267.35 g/mol. Its IUPAC name is N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-ethylsulfonylaniline.

Molecular Properties

Compound NameN-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-ethylsulfonylaniline
PubChem CID10221004
Molecular FormulaC12H17N3O2S
Molecular Weight267.35 g/mol
Exact Mass267.10
IUPAC NameN-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-ethylsulfonylaniline
SMILESCCS(=O)(=O)c1ccccc1NCC1=NCCN1
InChIInChI=1S/C12H17N3O2S/c1-2-18(16,17)11-6-4-3-5-10(11)15-9-12-13-7-8-14-12/h3-6,15H,2,7-9H2,1H3,(H,13,14)
InChIKeyZZCOHDYKTIEHEF-UHFFFAOYSA-N
XLogP0.89
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1H-Imidazole-2-methanamine, 4,5-dihydro-N-(2-(methylsulfonyl)phenyl)-
CID 9816461
5-chloro-N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-methylsulfonylaniline
CID 9947861
N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-5-fluoro-2-methylsulfonylaniline
CID 10199335
N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-5-methyl-2-methylsulfonylaniline
CID 10221005
N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-fluoro-6-methylsulfonylaniline
CID 11058166
N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-4-fluoro-2-methylsulfonylaniline
CID 11079593
N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-3-fluoro-2-methylsulfonylaniline
CID 11090351
N-(4,5-Dihydro-1H-imidazol-2-ylmethyl)-2-(methylthio)aniline
CID 11108001
N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-propan-2-ylsulfonylaniline
CID 11811395
N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-propylsulfonylaniline;hydrochloride
CID 22493245
n-(4,5-Dihydro-1h-imidazol-2-ylmethyl)-2-(methylsulfinyl)aniline hydrochloride salt
CID 45260703
N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-methylsulfonylaniline;hydrochloride
CID 10379435

Frequently Asked Questions

What is the IUPAC name of N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-ethylsulfonylaniline?
The IUPAC name of N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-ethylsulfonylaniline (CID 10221004) is N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-ethylsulfonylaniline.
What is the SMILES notation for N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-ethylsulfonylaniline?
The canonical SMILES for N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-ethylsulfonylaniline is CCS(=O)(=O)c1ccccc1NCC1=NCCN1.
What is the InChIKey of N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-ethylsulfonylaniline?
The InChIKey is ZZCOHDYKTIEHEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2S/c1-2-18(16,17)11-6-4-3-5-10(11)15-9-12-13-7-8-14-12/h3-6,15H,2,7-9H2,1H3,(H,13,14).
What are the key properties of N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-ethylsulfonylaniline?
N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-ethylsulfonylaniline has a molecular weight of 267.35 g/mol, XLogP of 0.89, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-ethylsulfonylaniline is sourced from PubChem (CID 10221004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).