2-[(3,4-dichlorophenoxy)methyl]-4,5-dihydro-1H-imidazole;4-methylbenzenesulfonic acid

C17H18Cl2N2O4S — CID 20528506

IUPAC2-[(3,4-dichlorophenoxy)methyl]-4,5-dihydro-1H-imidazole;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.Clc1ccc(OCC2=NCCN2)cc1Cl
InChIInChI=1S/C10H10Cl2N2O.C7H8O3S/c11-8-2-1-7(5-9(8)12)15-6-10-13-3-4-14-10;1-6-2-4-7(5-3-6)11(8,9)10/h1-2,5H,3-4,6H2,(H,13,14);2-5H,1H3,(H,8,9,10)
InChIKeyKODARPNFXMZRIS-UHFFFAOYSA-N
MW417.31 g/mol
LogP3.62
Rot. Bonds4

About 2-[(3,4-dichlorophenoxy)methyl]-4,5-dihydro-1H-imidazole;4-methylbenzenesulfonic acid

2-[(3,4-dichlorophenoxy)methyl]-4,5-dihydro-1H-imidazole;4-methylbenzenesulfonic acid (PubChem CID 20528506) has the molecular formula C17H18Cl2N2O4S and a molecular weight of 417.31 g/mol. Its IUPAC name is 2-[(3,4-dichlorophenoxy)methyl]-4,5-dihydro-1H-imidazole;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name2-[(3,4-dichlorophenoxy)methyl]-4,5-dihydro-1H-imidazole;4-methylbenzenesulfonic acid
PubChem CID20528506
Molecular FormulaC17H18Cl2N2O4S
Molecular Weight417.31 g/mol
Exact Mass416.04
IUPAC Name2-[(3,4-dichlorophenoxy)methyl]-4,5-dihydro-1H-imidazole;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.Clc1ccc(OCC2=NCCN2)cc1Cl
InChIInChI=1S/C10H10Cl2N2O.C7H8O3S/c11-8-2-1-7(5-9(8)12)15-6-10-13-3-4-14-10;1-6-2-4-7(5-3-6)11(8,9)10/h1-2,5H,3-4,6H2,(H,13,14);2-5H,1H3,(H,8,9,10)
InChIKeyKODARPNFXMZRIS-UHFFFAOYSA-N
XLogP3.62
TPSA87.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.31
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-[(4-chlorophenoxy)methyl]-4,5-dihydro-1H-imidazole
CID 20529064
2-[(2,6-dichloro-3-methylphenoxy)methyl]-4,5-dihydro-1H-imidazole
CID 159251315
2,6-dichloro-4-(4,5-dihydro-1H-imidazol-2-ylmethoxy)aniline;dihydrochloride
CID 159061331
2-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)-4,5-dihydro-1H-imidazole
CID 28918717
N-[3-(4,5-dihydro-1H-imidazol-2-ylmethoxy)phenyl]methanesulfonamide
CID 15872086
dichloromethane;4-methylbenzenesulfonic acid
CID 158574203
4-methylbenzenesulfonic acid
CID 157221593
5-[(3,4-dichlorophenoxy)methyl]-3-methylfuran-2-carboxylic acid
CID 43620839
3-[[(2R)-azetidin-2-yl]methoxy]-5-chloropyridine;4-methylbenzenesulfonic acid
CID 21345183
1,4-diazabicyclo[2.2.2]octane;bis(4-methylbenzenesulfonic acid)
CID 131887991
bis(cyclopentane);bis(4-methylbenzenesulfonic acid);titanium(2+)
CID 23230882
4-methylbenzenesulfonic acid;hydrobromide
CID 87724042

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dichlorophenoxy)methyl]-4,5-dihydro-1H-imidazole;4-methylbenzenesulfonic acid?
The IUPAC name of 2-[(3,4-dichlorophenoxy)methyl]-4,5-dihydro-1H-imidazole;4-methylbenzenesulfonic acid (CID 20528506) is 2-[(3,4-dichlorophenoxy)methyl]-4,5-dihydro-1H-imidazole;4-methylbenzenesulfonic acid.
What is the SMILES notation for 2-[(3,4-dichlorophenoxy)methyl]-4,5-dihydro-1H-imidazole;4-methylbenzenesulfonic acid?
The canonical SMILES for 2-[(3,4-dichlorophenoxy)methyl]-4,5-dihydro-1H-imidazole;4-methylbenzenesulfonic acid is Cc1ccc(S(=O)(=O)O)cc1.Clc1ccc(OCC2=NCCN2)cc1Cl.
What is the InChIKey of 2-[(3,4-dichlorophenoxy)methyl]-4,5-dihydro-1H-imidazole;4-methylbenzenesulfonic acid?
The InChIKey is KODARPNFXMZRIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10Cl2N2O.C7H8O3S/c11-8-2-1-7(5-9(8)12)15-6-10-13-3-4-14-10;1-6-2-4-7(5-3-6)11(8,9)10/h1-2,5H,3-4,6H2,(H,13,14);2-5H,1H3,(H,8,9,10).
What are the key properties of 2-[(3,4-dichlorophenoxy)methyl]-4,5-dihydro-1H-imidazole;4-methylbenzenesulfonic acid?
2-[(3,4-dichlorophenoxy)methyl]-4,5-dihydro-1H-imidazole;4-methylbenzenesulfonic acid has a molecular weight of 417.31 g/mol, XLogP of 3.62, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dichlorophenoxy)methyl]-4,5-dihydro-1H-imidazole;4-methylbenzenesulfonic acid is sourced from PubChem (CID 20528506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).