(5R)-5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-N-[2-(dimethylamino)ethyl]-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-sulfonamide

C23H24BrCl2N5O3S — CID 59923588

IUPAC(5R)-5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-N-[2-(dimethylamino)ethyl]-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-sulfonamide
SMILESCN(C)CCNS(=O)(=O)c1cnc2n1[C@](C)(Cc1ccc(Br)cc1)C(=O)N2c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C23H24BrCl2N5O3S/c1-23(13-15-4-6-16(24)7-5-15)21(32)30(19-11-17(25)10-18(26)12-19)22-27-14-20(31(22)23)35(33,34)28-8-9-29(2)3/h4-7,10-12,14,28H,8-9,13H2,1-3H3/t23-/m1/s1
InChIKeyIFSSONOGJSEOQD-HSZRJFAPSA-N
MW601.35 g/mol
LogP4.43
Rot. Bonds8

About (5R)-5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-N-[2-(dimethylamino)ethyl]-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-sulfonamide

(5R)-5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-N-[2-(dimethylamino)ethyl]-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-sulfonamide (PubChem CID 59923588) has the molecular formula C23H24BrCl2N5O3S and a molecular weight of 601.35 g/mol. Its IUPAC name is (5R)-5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-N-[2-(dimethylamino)ethyl]-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-sulfonamide.

Molecular Properties

Compound Name(5R)-5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-N-[2-(dimethylamino)ethyl]-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-sulfonamide
PubChem CID59923588
Molecular FormulaC23H24BrCl2N5O3S
Molecular Weight601.35 g/mol
Exact Mass599.02
IUPAC Name(5R)-5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-N-[2-(dimethylamino)ethyl]-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-sulfonamide
SMILESCN(C)CCNS(=O)(=O)c1cnc2n1[C@](C)(Cc1ccc(Br)cc1)C(=O)N2c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C23H24BrCl2N5O3S/c1-23(13-15-4-6-16(24)7-5-15)21(32)30(19-11-17(25)10-18(26)12-19)22-27-14-20(31(22)23)35(33,34)28-8-9-29(2)3/h4-7,10-12,14,28H,8-9,13H2,1-3H3/t23-/m1/s1
InChIKeyIFSSONOGJSEOQD-HSZRJFAPSA-N
XLogP4.43
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.35
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-N-[2-(dimethylamino)ethyl]-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-sulfonamide?
The IUPAC name of (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) is (5R)-5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-N-[2-(dimethylamino)ethyl]-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-sulfonamide.
What is the SMILES notation for (5R)-5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-N-[2-(dimethylamino)ethyl]-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-sulfonamide?
The canonical SMILES for (5R)-5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-N-[2-(dimethylamino)ethyl]-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-sulfonamide is CN(C)CCNS(=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)-N-[2-(dimethylamino)ethyl]-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-sulfonamide?
The InChIKey is IFSSONOGJSEOQD-HSZRJFAPSA-N. The full InChI is InChI=1S/C23H24BrCl2N5O3S/c1-23(13-15-4-6-16(24)7-5-15)21(32)30(19-11-17(25)10-18(26)12-19)22-27-14-20(31(22)23)35(33,34)28-8-9-29(2)3/h4-7,10-12,14,28H,8-9,13H2,1-3H3/t23-/m1/s1.
What are the key properties of (5R)-5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-N-[2-(dimethylamino)ethyl]-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-sulfonamide?
(5R)-5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-N-[2-(dimethylamino)ethyl]-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-sulfonamide has a molecular weight of 601.35 g/mol, XLogP of 4.43, 8 rotatable bonds, 1 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)-N-[2-(dimethylamino)ethyl]-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-sulfonamide is sourced from PubChem (CID 59923588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).