(5R)-5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxo-N-(2-oxopropyl)-N-propylimidazo[1,2-a]imidazole-3-sulfonamide

C25H25BrCl2N4O4S — CID 142041655

IUPAC(5R)-5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxo-N-(2-oxopropyl)-N-propylimidazo[1,2-a]imidazole-3-sulfonamide
SMILESCCCN(CC(C)=O)S(=O)(=O)c1cnc2n1[C@](C)(Cc1ccc(Br)cc1)C(=O)N2c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C25H25BrCl2N4O4S/c1-4-9-30(15-16(2)33)37(35,36)22-14-29-24-31(21-11-19(27)10-20(28)12-21)23(34)25(3,32(22)24)13-17-5-7-18(26)8-6-17/h5-8,10-12,14H,4,9,13,15H2,1-3H3/t25-/m1/s1
InChIKeyNLNAHOQAWPMOJY-RUZDIDTESA-N
MW628.38 g/mol
LogP5.58
Rot. Bonds9

About (5R)-5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxo-N-(2-oxopropyl)-N-propylimidazo[1,2-a]imidazole-3-sulfonamide

(5R)-5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxo-N-(2-oxopropyl)-N-propylimidazo[1,2-a]imidazole-3-sulfonamide (PubChem CID 142041655) has the molecular formula C25H25BrCl2N4O4S and a molecular weight of 628.38 g/mol. Its IUPAC name is (5R)-5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxo-N-(2-oxopropyl)-N-propylimidazo[1,2-a]imidazole-3-sulfonamide.

Molecular Properties

Compound Name(5R)-5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxo-N-(2-oxopropyl)-N-propylimidazo[1,2-a]imidazole-3-sulfonamide
PubChem CID142041655
Molecular FormulaC25H25BrCl2N4O4S
Molecular Weight628.38 g/mol
Exact Mass626.02
IUPAC Name(5R)-5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxo-N-(2-oxopropyl)-N-propylimidazo[1,2-a]imidazole-3-sulfonamide
SMILESCCCN(CC(C)=O)S(=O)(=O)c1cnc2n1[C@](C)(Cc1ccc(Br)cc1)C(=O)N2c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C25H25BrCl2N4O4S/c1-4-9-30(15-16(2)33)37(35,36)22-14-29-24-31(21-11-19(27)10-20(28)12-21)23(34)25(3,32(22)24)13-17-5-7-18(26)8-6-17/h5-8,10-12,14H,4,9,13,15H2,1-3H3/t25-/m1/s1
InChIKeyNLNAHOQAWPMOJY-RUZDIDTESA-N
XLogP5.58
TPSA92.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.38
LogP ≤ 55.58
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-6-oxoimidazo[1,2-a]imidazole-3-sulfonic acid
CID 59923705
3-(4-acetylpiperazin-1-yl)sulfonyl-5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methylimidazo[1,2-a]imidazol-6-one
CID 18337952
(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
3-[(5R)-5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonylpropyl propanoate
CID 59923718
(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
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
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-hydroxypiperidin-1-yl)sulfonyl-5-methylimidazo[1,2-a]imidazol-6-one
CID 11410955
[1-[5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonylpiperidin-4-yl] acetate
CID 18337802
5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-carboxamide
CID 18338045
(5R)-5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-carboxamide
CID 59923816
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

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxo-N-(2-oxopropyl)-N-propylimidazo[1,2-a]imidazole-3-sulfonamide?
The IUPAC name of (5R)-5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxo-N-(2-oxopropyl)-N-propylimidazo[1,2-a]imidazole-3-sulfonamide (CID 142041655) is (5R)-5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxo-N-(2-oxopropyl)-N-propylimidazo[1,2-a]imidazole-3-sulfonamide.
What is the SMILES notation for (5R)-5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxo-N-(2-oxopropyl)-N-propylimidazo[1,2-a]imidazole-3-sulfonamide?
The canonical SMILES for (5R)-5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxo-N-(2-oxopropyl)-N-propylimidazo[1,2-a]imidazole-3-sulfonamide is CCCN(CC(C)=O)S(=O)(=O)c1cnc2n1[C@](C)(Cc1ccc(Br)cc1)C(=O)N2c1cc(Cl)cc(Cl)c1.
What is the InChIKey of (5R)-5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxo-N-(2-oxopropyl)-N-propylimidazo[1,2-a]imidazole-3-sulfonamide?
The InChIKey is NLNAHOQAWPMOJY-RUZDIDTESA-N. The full InChI is InChI=1S/C25H25BrCl2N4O4S/c1-4-9-30(15-16(2)33)37(35,36)22-14-29-24-31(21-11-19(27)10-20(28)12-21)23(34)25(3,32(22)24)13-17-5-7-18(26)8-6-17/h5-8,10-12,14H,4,9,13,15H2,1-3H3/t25-/m1/s1.
What are the key properties of (5R)-5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxo-N-(2-oxopropyl)-N-propylimidazo[1,2-a]imidazole-3-sulfonamide?
(5R)-5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxo-N-(2-oxopropyl)-N-propylimidazo[1,2-a]imidazole-3-sulfonamide has a molecular weight of 628.38 g/mol, XLogP of 5.58, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxo-N-(2-oxopropyl)-N-propylimidazo[1,2-a]imidazole-3-sulfonamide is sourced from PubChem (CID 142041655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).