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

C12H17N3O2S — CID 10221005

IUPACN-(4,5-dihydro-1H-imidazol-2-ylmethyl)-5-methyl-2-methylsulfonylaniline
SMILESCc1ccc(S(C)(=O)=O)c(NCC2=NCCN2)c1
InChIInChI=1S/C12H17N3O2S/c1-9-3-4-11(18(2,16)17)10(7-9)15-8-12-13-5-6-14-12/h3-4,7,15H,5-6,8H2,1-2H3,(H,13,14)
InChIKeyNIILDWZATWLEEZ-UHFFFAOYSA-N
MW267.35 g/mol
LogP0.81
Rot. Bonds4

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

N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-5-methyl-2-methylsulfonylaniline (PubChem CID 10221005) 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)-5-methyl-2-methylsulfonylaniline.

Molecular Properties

Compound NameN-(4,5-dihydro-1H-imidazol-2-ylmethyl)-5-methyl-2-methylsulfonylaniline
PubChem CID10221005
Molecular FormulaC12H17N3O2S
Molecular Weight267.35 g/mol
Exact Mass267.10
IUPAC NameN-(4,5-dihydro-1H-imidazol-2-ylmethyl)-5-methyl-2-methylsulfonylaniline
SMILESCc1ccc(S(C)(=O)=O)c(NCC2=NCCN2)c1
InChIInChI=1S/C12H17N3O2S/c1-9-3-4-11(18(2,16)17)10(7-9)15-8-12-13-5-6-14-12/h3-4,7,15H,5-6,8H2,1-2H3,(H,13,14)
InChIKeyNIILDWZATWLEEZ-UHFFFAOYSA-N
XLogP0.81
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-5-methyl-2-methylsulfanylaniline
CID 10934575
1H-Imidazole-2-methanamine, 4,5-dihydro-N-(2-(methylsulfonyl)phenyl)-
CID 9816461
N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-5-fluoro-2-methylsulfonylaniline
CID 10199335
N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-ethylsulfonylaniline
CID 10221004
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)-5-methyl-2-methylsulfonylaniline?
The IUPAC name of N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-5-methyl-2-methylsulfonylaniline (CID 10221005) is N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-5-methyl-2-methylsulfonylaniline.
What is the SMILES notation for N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-5-methyl-2-methylsulfonylaniline?
The canonical SMILES for N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-5-methyl-2-methylsulfonylaniline is Cc1ccc(S(C)(=O)=O)c(NCC2=NCCN2)c1.
What is the InChIKey of N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-5-methyl-2-methylsulfonylaniline?
The InChIKey is NIILDWZATWLEEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2S/c1-9-3-4-11(18(2,16)17)10(7-9)15-8-12-13-5-6-14-12/h3-4,7,15H,5-6,8H2,1-2H3,(H,13,14).
What are the key properties of N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-5-methyl-2-methylsulfonylaniline?
N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-5-methyl-2-methylsulfonylaniline has a molecular weight of 267.35 g/mol, XLogP of 0.81, 4 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)-5-methyl-2-methylsulfonylaniline is sourced from PubChem (CID 10221005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).