4-[5-chloro-3-(4-methylsulfonylphenyl)imidazol-4-yl]-N,N-diethylaniline

C20H22ClN3O2S — CID 10222861

IUPAC4-[5-chloro-3-(4-methylsulfonylphenyl)imidazol-4-yl]-N,N-diethylaniline
SMILESCCN(CC)c1ccc(-c2c(Cl)ncn2-c2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C20H22ClN3O2S/c1-4-23(5-2)16-8-6-15(7-9-16)19-20(21)22-14-24(19)17-10-12-18(13-11-17)27(3,25)26/h6-14H,4-5H2,1-3H3
InChIKeyIKKRFZWQNJAIGD-UHFFFAOYSA-N
MW403.94 g/mol
LogP4.44
Rot. Bonds6

About 4-[5-chloro-3-(4-methylsulfonylphenyl)imidazol-4-yl]-N,N-diethylaniline

4-[5-chloro-3-(4-methylsulfonylphenyl)imidazol-4-yl]-N,N-diethylaniline (PubChem CID 10222861) has the molecular formula C20H22ClN3O2S and a molecular weight of 403.94 g/mol. Its IUPAC name is 4-[5-chloro-3-(4-methylsulfonylphenyl)imidazol-4-yl]-N,N-diethylaniline.

Molecular Properties

Compound Name4-[5-chloro-3-(4-methylsulfonylphenyl)imidazol-4-yl]-N,N-diethylaniline
PubChem CID10222861
Molecular FormulaC20H22ClN3O2S
Molecular Weight403.94 g/mol
Exact Mass403.11
IUPAC Name4-[5-chloro-3-(4-methylsulfonylphenyl)imidazol-4-yl]-N,N-diethylaniline
SMILESCCN(CC)c1ccc(-c2c(Cl)ncn2-c2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C20H22ClN3O2S/c1-4-23(5-2)16-8-6-15(7-9-16)19-20(21)22-14-24(19)17-10-12-18(13-11-17)27(3,25)26/h6-14H,4-5H2,1-3H3
InChIKeyIKKRFZWQNJAIGD-UHFFFAOYSA-N
XLogP4.44
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.94
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-3-(4-methylsulfonylphenyl)imidazol-4-yl]-N,N-diethylaniline?
The IUPAC name of 4-[5-chloro-3-(4-methylsulfonylphenyl)imidazol-4-yl]-N,N-diethylaniline (CID 10222861) is 4-[5-chloro-3-(4-methylsulfonylphenyl)imidazol-4-yl]-N,N-diethylaniline.
What is the SMILES notation for 4-[5-chloro-3-(4-methylsulfonylphenyl)imidazol-4-yl]-N,N-diethylaniline?
The canonical SMILES for 4-[5-chloro-3-(4-methylsulfonylphenyl)imidazol-4-yl]-N,N-diethylaniline is CCN(CC)c1ccc(-c2c(Cl)ncn2-c2ccc(S(C)(=O)=O)cc2)cc1.
What is the InChIKey of 4-[5-chloro-3-(4-methylsulfonylphenyl)imidazol-4-yl]-N,N-diethylaniline?
The InChIKey is IKKRFZWQNJAIGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O2S/c1-4-23(5-2)16-8-6-15(7-9-16)19-20(21)22-14-24(19)17-10-12-18(13-11-17)27(3,25)26/h6-14H,4-5H2,1-3H3.
What are the key properties of 4-[5-chloro-3-(4-methylsulfonylphenyl)imidazol-4-yl]-N,N-diethylaniline?
4-[5-chloro-3-(4-methylsulfonylphenyl)imidazol-4-yl]-N,N-diethylaniline has a molecular weight of 403.94 g/mol, XLogP of 4.44, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-3-(4-methylsulfonylphenyl)imidazol-4-yl]-N,N-diethylaniline is sourced from PubChem (CID 10222861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).