N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-propylsulfonylaniline;hydrochloride

C13H20ClN3O2S — CID 22493245

IUPACN-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-propylsulfonylaniline;hydrochloride
SMILESCCCS(=O)(=O)c1ccccc1NCC1=NCCN1.Cl
InChIInChI=1S/C13H19N3O2S.ClH/c1-2-9-19(17,18)12-6-4-3-5-11(12)16-10-13-14-7-8-15-13;/h3-6,16H,2,7-10H2,1H3,(H,14,15);1H
InChIKeyBPLCUMGTKWCTIH-UHFFFAOYSA-N
MW317.84 g/mol
LogP1.71
Rot. Bonds6

About N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-propylsulfonylaniline;hydrochloride

N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-propylsulfonylaniline;hydrochloride (PubChem CID 22493245) has the molecular formula C13H20ClN3O2S and a molecular weight of 317.84 g/mol. Its IUPAC name is N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-propylsulfonylaniline;hydrochloride.

Molecular Properties

Compound NameN-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-propylsulfonylaniline;hydrochloride
PubChem CID22493245
Molecular FormulaC13H20ClN3O2S
Molecular Weight317.84 g/mol
Exact Mass317.10
IUPAC NameN-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-propylsulfonylaniline;hydrochloride
SMILESCCCS(=O)(=O)c1ccccc1NCC1=NCCN1.Cl
InChIInChI=1S/C13H19N3O2S.ClH/c1-2-9-19(17,18)12-6-4-3-5-11(12)16-10-13-14-7-8-15-13;/h3-6,16H,2,7-10H2,1H3,(H,14,15);1H
InChIKeyBPLCUMGTKWCTIH-UHFFFAOYSA-N
XLogP1.71
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.84
LogP ≤ 51.71
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)-2-ethylsulfonylaniline
CID 10221004
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-(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-propylsulfonylaniline;hydrochloride?
The IUPAC name of N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-propylsulfonylaniline;hydrochloride (CID 22493245) is N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-propylsulfonylaniline;hydrochloride.
What is the SMILES notation for N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-propylsulfonylaniline;hydrochloride?
The canonical SMILES for N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-propylsulfonylaniline;hydrochloride is CCCS(=O)(=O)c1ccccc1NCC1=NCCN1.Cl.
What is the InChIKey of N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-propylsulfonylaniline;hydrochloride?
The InChIKey is BPLCUMGTKWCTIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2S.ClH/c1-2-9-19(17,18)12-6-4-3-5-11(12)16-10-13-14-7-8-15-13;/h3-6,16H,2,7-10H2,1H3,(H,14,15);1H.
What are the key properties of N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-propylsulfonylaniline;hydrochloride?
N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-propylsulfonylaniline;hydrochloride has a molecular weight of 317.84 g/mol, XLogP of 1.71, 6 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-propylsulfonylaniline;hydrochloride is sourced from PubChem (CID 22493245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).