5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-3-(4-methyl-3-oxopiperazin-1-yl)sulfonylimidazo[1,2-a]imidazol-6-one

C24H22BrCl2N5O4S — CID 18338024

IUPAC5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-3-(4-methyl-3-oxopiperazin-1-yl)sulfonylimidazo[1,2-a]imidazol-6-one
SMILESCN1CCN(S(=O)(=O)c2cnc3n2C(C)(Cc2ccc(Br)cc2)C(=O)N3c2cc(Cl)cc(Cl)c2)CC1=O
InChIInChI=1S/C24H22BrCl2N5O4S/c1-24(12-15-3-5-16(25)6-4-15)22(34)31(19-10-17(26)9-18(27)11-19)23-28-13-21(32(23)24)37(35,36)30-8-7-29(2)20(33)14-30/h3-6,9-11,13H,7-8,12,14H2,1-2H3
InChIKeyRRSWKIGAVFCAJH-UHFFFAOYSA-N
MW627.35 g/mol
LogP4.05
Rot. Bonds5

About 5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-3-(4-methyl-3-oxopiperazin-1-yl)sulfonylimidazo[1,2-a]imidazol-6-one

5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-3-(4-methyl-3-oxopiperazin-1-yl)sulfonylimidazo[1,2-a]imidazol-6-one (PubChem CID 18338024) has the molecular formula C24H22BrCl2N5O4S and a molecular weight of 627.35 g/mol. Its IUPAC name is 5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-3-(4-methyl-3-oxopiperazin-1-yl)sulfonylimidazo[1,2-a]imidazol-6-one.

Molecular Properties

Compound Name5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-3-(4-methyl-3-oxopiperazin-1-yl)sulfonylimidazo[1,2-a]imidazol-6-one
PubChem CID18338024
Molecular FormulaC24H22BrCl2N5O4S
Molecular Weight627.35 g/mol
Exact Mass625.00
IUPAC Name5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-3-(4-methyl-3-oxopiperazin-1-yl)sulfonylimidazo[1,2-a]imidazol-6-one
SMILESCN1CCN(S(=O)(=O)c2cnc3n2C(C)(Cc2ccc(Br)cc2)C(=O)N3c2cc(Cl)cc(Cl)c2)CC1=O
InChIInChI=1S/C24H22BrCl2N5O4S/c1-24(12-15-3-5-16(25)6-4-15)22(34)31(19-10-17(26)9-18(27)11-19)23-28-13-21(32(23)24)37(35,36)30-8-7-29(2)20(33)14-30/h3-6,9-11,13H,7-8,12,14H2,1-2H3
InChIKeyRRSWKIGAVFCAJH-UHFFFAOYSA-N
XLogP4.05
TPSA95.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.35
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(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)-5-methyl-3-piperidin-1-ylsulfonylimidazo[1,2-a]imidazol-6-one
CID 11433367
5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonyl-5-methylimidazo[1,2-a]imidazol-6-one
CID 18337987
4-[5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonylpiperazine-1-carbaldehyde
CID 18337912
3-(4-acetylpiperazin-1-yl)sulfonyl-5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methylimidazo[1,2-a]imidazol-6-one
CID 18337952
5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-3-(4-hydroxypiperidin-1-yl)sulfonyl-5-methylimidazo[1,2-a]imidazol-6-one
CID 11410955
(5R)-5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-3-(4-propanoylpiperazin-1-yl)sulfonylimidazo[1,2-a]imidazol-6-one
CID 59923670
(5R)-5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-3-(4-methoxypiperidin-1-yl)sulfonyl-5-methylimidazo[1,2-a]imidazol-6-one
CID 59923759
(5R)-5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-3-(4-thiophen-2-ylsulfonylpiperazin-1-yl)sulfonylimidazo[1,2-a]imidazol-6-one
CID 59923630
methyl 3-[4-[5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonylpiperazin-1-yl]-3-oxopropanoate
CID 18338101
(5R)-5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-sulfonic acid
CID 59923705
4-[(5R)-5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonyl-N-tert-butylpiperazine-1-carboxamide
CID 59923586

Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-3-(4-methyl-3-oxopiperazin-1-yl)sulfonylimidazo[1,2-a]imidazol-6-one?
The IUPAC name of 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) is 5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-3-(4-methyl-3-oxopiperazin-1-yl)sulfonylimidazo[1,2-a]imidazol-6-one.
What is the SMILES notation for 5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-3-(4-methyl-3-oxopiperazin-1-yl)sulfonylimidazo[1,2-a]imidazol-6-one?
The canonical SMILES for 5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-3-(4-methyl-3-oxopiperazin-1-yl)sulfonylimidazo[1,2-a]imidazol-6-one is CN1CCN(S(=O)(=O)c2cnc3n2C(C)(Cc2ccc(Br)cc2)C(=O)N3c2cc(Cl)cc(Cl)c2)CC1=O.
What is the InChIKey of 5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-3-(4-methyl-3-oxopiperazin-1-yl)sulfonylimidazo[1,2-a]imidazol-6-one?
The InChIKey is RRSWKIGAVFCAJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BrCl2N5O4S/c1-24(12-15-3-5-16(25)6-4-15)22(34)31(19-10-17(26)9-18(27)11-19)23-28-13-21(32(23)24)37(35,36)30-8-7-29(2)20(33)14-30/h3-6,9-11,13H,7-8,12,14H2,1-2H3.
What are the key properties of 5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-3-(4-methyl-3-oxopiperazin-1-yl)sulfonylimidazo[1,2-a]imidazol-6-one?
5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-3-(4-methyl-3-oxopiperazin-1-yl)sulfonylimidazo[1,2-a]imidazol-6-one has a molecular weight of 627.35 g/mol, XLogP of 4.05, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-3-(4-methyl-3-oxopiperazin-1-yl)sulfonylimidazo[1,2-a]imidazol-6-one is sourced from PubChem (CID 18338024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).