5-[(4-cyanophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-sulfonyl chloride

C20H13Cl3N4O3S — CID 22596162

IUPAC5-[(4-cyanophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-sulfonyl chloride
SMILESCC1(Cc2ccc(C#N)cc2)C(=O)N(c2cc(Cl)cc(Cl)c2)c2ncc(S(=O)(=O)Cl)n21
InChIInChI=1S/C20H13Cl3N4O3S/c1-20(9-12-2-4-13(10-24)5-3-12)18(28)26(16-7-14(21)6-15(22)8-16)19-25-11-17(27(19)20)31(23,29)30/h2-8,11H,9H2,1H3
InChIKeyZOULRMSIZCZYQX-UHFFFAOYSA-N
MW495.78 g/mol
LogP4.63
Rot. Bonds4

About 5-[(4-cyanophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-sulfonyl chloride

5-[(4-cyanophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-sulfonyl chloride (PubChem CID 22596162) has the molecular formula C20H13Cl3N4O3S and a molecular weight of 495.78 g/mol. Its IUPAC name is 5-[(4-cyanophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-sulfonyl chloride.

Molecular Properties

Compound Name5-[(4-cyanophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-sulfonyl chloride
PubChem CID22596162
Molecular FormulaC20H13Cl3N4O3S
Molecular Weight495.78 g/mol
Exact Mass493.98
IUPAC Name5-[(4-cyanophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-sulfonyl chloride
SMILESCC1(Cc2ccc(C#N)cc2)C(=O)N(c2cc(Cl)cc(Cl)c2)c2ncc(S(=O)(=O)Cl)n21
InChIInChI=1S/C20H13Cl3N4O3S/c1-20(9-12-2-4-13(10-24)5-3-12)18(28)26(16-7-14(21)6-15(22)8-16)19-25-11-17(27(19)20)31(23,29)30/h2-8,11H,9H2,1H3
InChIKeyZOULRMSIZCZYQX-UHFFFAOYSA-N
XLogP4.63
TPSA96.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.78
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[(5S)-7-(3,5-dichlorophenyl)-5-methyl-3-methylsulfonyl-6-oxoimidazo[1,2-a]imidazol-5-yl]methyl]benzonitrile
CID 142041703
4-[[7-(3,5-dichlorophenyl)-3,5-dimethyl-6-oxoimidazo[1,2-a]imidazol-5-yl]methyl]benzonitrile;ethane
CID 171631293
2-[2-[[5-[(4-cyanophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonylamino]propanoylamino]propanamide
CID 22596170
(5R)-5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-sulfonic acid
CID 59923705
5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-carbonitrile
CID 11317514
(5R)-5-[[4-(4-cyanopyrimidin-5-yl)phenyl]methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-sulfonic acid
CID 11999231
(5R)-5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-N-[2-(dimethylamino)ethyl]-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-sulfonamide
CID 59923588
5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-3-(4-methyl-3-oxopiperazin-1-yl)sulfonylimidazo[1,2-a]imidazol-6-one
CID 18338024
(2S)-2-[[(5R)-5-[(4-aminophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonylamino]propanoic acid
CID 89313566
(5R)-5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-3-(3-oxopyrrolidin-1-yl)sulfonylimidazo[1,2-a]imidazol-6-one
CID 59923822
5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-3-(4-hydroxypiperidin-1-yl)sulfonyl-5-methylimidazo[1,2-a]imidazol-6-one
CID 11410955
1-[(5R)-5-[(4-cyanophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonylpiperidine-4-carboxamide;1-[(5R)-5-[(4-cyanophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonylpiperidine-4-carboxylic acid;methane;methyl 1-[(5R)-5-[(4-cyanophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonylpiperidine-4-carboxylate;oxolane
CID 159876322

Frequently Asked Questions

What is the IUPAC name of 5-[(4-cyanophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-sulfonyl chloride?
The IUPAC name of 5-[(4-cyanophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-sulfonyl chloride (CID 22596162) is 5-[(4-cyanophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-sulfonyl chloride.
What is the SMILES notation for 5-[(4-cyanophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-sulfonyl chloride?
The canonical SMILES for 5-[(4-cyanophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-sulfonyl chloride is CC1(Cc2ccc(C#N)cc2)C(=O)N(c2cc(Cl)cc(Cl)c2)c2ncc(S(=O)(=O)Cl)n21.
What is the InChIKey of 5-[(4-cyanophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-sulfonyl chloride?
The InChIKey is ZOULRMSIZCZYQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13Cl3N4O3S/c1-20(9-12-2-4-13(10-24)5-3-12)18(28)26(16-7-14(21)6-15(22)8-16)19-25-11-17(27(19)20)31(23,29)30/h2-8,11H,9H2,1H3.
What are the key properties of 5-[(4-cyanophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-sulfonyl chloride?
5-[(4-cyanophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-sulfonyl chloride has a molecular weight of 495.78 g/mol, XLogP of 4.63, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-cyanophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-sulfonyl chloride is sourced from PubChem (CID 22596162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).