4-[5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonylbutyl 2-(dimethylamino)acetate

C27H29BrCl2N4O5S — CID 18337903

IUPAC4-[5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonylbutyl 2-(dimethylamino)acetate
SMILESCN(C)CC(=O)OCCCCS(=O)(=O)c1cnc2n1C(C)(Cc1ccc(Br)cc1)C(=O)N2c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C27H29BrCl2N4O5S/c1-27(15-18-6-8-19(28)9-7-18)25(36)33(22-13-20(29)12-21(30)14-22)26-31-16-23(34(26)27)40(37,38)11-5-4-10-39-24(35)17-32(2)3/h6-9,12-14,16H,4-5,10-11,15,17H2,1-3H3
InChIKeyOBYSDYDUVQRBCW-UHFFFAOYSA-N
MW672.43 g/mol
LogP5.25
Rot. Bonds11

About 4-[5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonylbutyl 2-(dimethylamino)acetate

4-[5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonylbutyl 2-(dimethylamino)acetate (PubChem CID 18337903) has the molecular formula C27H29BrCl2N4O5S and a molecular weight of 672.43 g/mol. Its IUPAC name is 4-[5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonylbutyl 2-(dimethylamino)acetate.

Molecular Properties

Compound Name4-[5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonylbutyl 2-(dimethylamino)acetate
PubChem CID18337903
Molecular FormulaC27H29BrCl2N4O5S
Molecular Weight672.43 g/mol
Exact Mass670.04
IUPAC Name4-[5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonylbutyl 2-(dimethylamino)acetate
SMILESCN(C)CC(=O)OCCCCS(=O)(=O)c1cnc2n1C(C)(Cc1ccc(Br)cc1)C(=O)N2c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C27H29BrCl2N4O5S/c1-27(15-18-6-8-19(28)9-7-18)25(36)33(22-13-20(29)12-21(30)14-22)26-31-16-23(34(26)27)40(37,38)11-5-4-10-39-24(35)17-32(2)3/h6-9,12-14,16H,4-5,10-11,15,17H2,1-3H3
InChIKeyOBYSDYDUVQRBCW-UHFFFAOYSA-N
XLogP5.25
TPSA101.81 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.43
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonylbutyl 2-(dimethylamino)acetate?
The IUPAC name of 4-[5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonylbutyl 2-(dimethylamino)acetate (CID 18337903) is 4-[5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonylbutyl 2-(dimethylamino)acetate.
What is the SMILES notation for 4-[5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonylbutyl 2-(dimethylamino)acetate?
The canonical SMILES for 4-[5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonylbutyl 2-(dimethylamino)acetate is CN(C)CC(=O)OCCCCS(=O)(=O)c1cnc2n1C(C)(Cc1ccc(Br)cc1)C(=O)N2c1cc(Cl)cc(Cl)c1.
What is the InChIKey of 4-[5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonylbutyl 2-(dimethylamino)acetate?
The InChIKey is OBYSDYDUVQRBCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29BrCl2N4O5S/c1-27(15-18-6-8-19(28)9-7-18)25(36)33(22-13-20(29)12-21(30)14-22)26-31-16-23(34(26)27)40(37,38)11-5-4-10-39-24(35)17-32(2)3/h6-9,12-14,16H,4-5,10-11,15,17H2,1-3H3.
What are the key properties of 4-[5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonylbutyl 2-(dimethylamino)acetate?
4-[5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonylbutyl 2-(dimethylamino)acetate has a molecular weight of 672.43 g/mol, XLogP of 5.25, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonylbutyl 2-(dimethylamino)acetate is sourced from PubChem (CID 18337903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).