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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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).