methyl 3-[[(2S,3R)-2,3-bis(4-chlorophenyl)-6-[4-(2-imidazol-1-ylethyl)piperazine-1-carbonyl]-5-oxo-2,3-dihydroimidazo[1,2-a]pyridin-1-yl]sulfonyl]benzoate

C37H34Cl2N6O6S — CID 140530342

About methyl 3-[[(2S,3R)-2,3-bis(4-chlorophenyl)-6-[4-(2-imidazol-1-ylethyl)piperazine-1-carbonyl]-5-oxo-2,3-dihydroimidazo[1,2-a]pyridin-1-yl]sulfonyl]benzoate

methyl 3-[[(2S,3R)-2,3-bis(4-chlorophenyl)-6-[4-(2-imidazol-1-ylethyl)piperazine-1-carbonyl]-5-oxo-2,3-dihydroimidazo[1,2-a]pyridin-1-yl]sulfonyl]benzoate (PubChem CID 140530342) has the molecular formula C37H34Cl2N6O6S and a molecular weight of 761.69 g/mol. Its IUPAC name is methyl 3-[[(2S,3R)-2,3-bis(4-chlorophenyl)-6-[4-(2-imidazol-1-ylethyl)piperazine-1-carbonyl]-5-oxo-2,3-dihydroimidazo[1,2-a]pyridin-1-yl]sulfonyl]benzoate.

Molecular Properties

• Compound Name: methyl 3-[[(2S,3R)-2,3-bis(4-chlorophenyl)-6-[4-(2-imidazol-1-ylethyl)piperazine-1-carbonyl]-5-oxo-2,3-dihydroimidazo[1,2-a]pyridin-1-yl]sulfonyl]benzoate
• PubChem CID: 140530342
• Molecular Formula: C37H34Cl2N6O6S
• Molecular Weight: 761.69 g/mol
• Exact Mass: 760.16
• IUPAC Name: methyl 3-[[(2S,3R)-2,3-bis(4-chlorophenyl)-6-[4-(2-imidazol-1-ylethyl)piperazine-1-carbonyl]-5-oxo-2,3-dihydroimidazo[1,2-a]pyridin-1-yl]sulfonyl]benzoate
• SMILES: COC(=O)c1cccc(S(=O)(=O)N2c3ccc(C(=O)N4CCN(CCn5ccnc5)CC4)c(=O)n3[C@H](c3ccc(Cl)cc3)[C@@H]2c2ccc(Cl)cc2)c1
• InChI: InChI=1S/C37H34Cl2N6O6S/c1-51-37(48)27-3-2-4-30(23-27)52(49,50)45-32-14-13-31(35(46)43-21-19-41(20-22-43)17-18-42-16-15-40-24-42)36(47)44(32)33(25-5-9-28(38)10-6-25)34(45)26-7-11-29(39)12-8-26/h2-16,23-24,33-34H,17-22H2,1H3/t33-,34+/m1/s1
• InChIKey: AHOSULSNRSOOPF-NOCHOARKSA-N
• XLogP: 5.14
• TPSA: 127.05 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	761.69
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(2S,3R)-2,3-bis(4-chlorophenyl)-6-[4-(2-imidazol-1-ylethyl)piperazine-1-carbonyl]-5-oxo-2,3-dihydroimidazo[1,2-a]pyridin-1-yl]sulfonyl]benzoate?

The IUPAC name of methyl 3-[[(2S,3R)-2,3-bis(4-chlorophenyl)-6-[4-(2-imidazol-1-ylethyl)piperazine-1-carbonyl]-5-oxo-2,3-dihydroimidazo[1,2-a]pyridin-1-yl]sulfonyl]benzoate (CID 140530342) is methyl 3-[[(2S,3R)-2,3-bis(4-chlorophenyl)-6-[4-(2-imidazol-1-ylethyl)piperazine-1-carbonyl]-5-oxo-2,3-dihydroimidazo[1,2-a]pyridin-1-yl]sulfonyl]benzoate.

What is the SMILES notation for methyl 3-[[(2S,3R)-2,3-bis(4-chlorophenyl)-6-[4-(2-imidazol-1-ylethyl)piperazine-1-carbonyl]-5-oxo-2,3-dihydroimidazo[1,2-a]pyridin-1-yl]sulfonyl]benzoate?

The canonical SMILES for methyl 3-[[(2S,3R)-2,3-bis(4-chlorophenyl)-6-[4-(2-imidazol-1-ylethyl)piperazine-1-carbonyl]-5-oxo-2,3-dihydroimidazo[1,2-a]pyridin-1-yl]sulfonyl]benzoate is COC(=O)c1cccc(S(=O)(=O)N2c3ccc(C(=O)N4CCN(CCn5ccnc5)CC4)c(=O)n3[C@H](c3ccc(Cl)cc3)[C@@H]2c2ccc(Cl)cc2)c1.

What is the InChIKey of methyl 3-[[(2S,3R)-2,3-bis(4-chlorophenyl)-6-[4-(2-imidazol-1-ylethyl)piperazine-1-carbonyl]-5-oxo-2,3-dihydroimidazo[1,2-a]pyridin-1-yl]sulfonyl]benzoate?

The InChIKey is AHOSULSNRSOOPF-NOCHOARKSA-N. The full InChI is InChI=1S/C37H34Cl2N6O6S/c1-51-37(48)27-3-2-4-30(23-27)52(49,50)45-32-14-13-31(35(46)43-21-19-41(20-22-43)17-18-42-16-15-40-24-42)36(47)44(32)33(25-5-9-28(38)10-6-25)34(45)26-7-11-29(39)12-8-26/h2-16,23-24,33-34H,17-22H2,1H3/t33-,34+/m1/s1.

What are the key properties of methyl 3-[[(2S,3R)-2,3-bis(4-chlorophenyl)-6-[4-(2-imidazol-1-ylethyl)piperazine-1-carbonyl]-5-oxo-2,3-dihydroimidazo[1,2-a]pyridin-1-yl]sulfonyl]benzoate?

methyl 3-[[(2S,3R)-2,3-bis(4-chlorophenyl)-6-[4-(2-imidazol-1-ylethyl)piperazine-1-carbonyl]-5-oxo-2,3-dihydroimidazo[1,2-a]pyridin-1-yl]sulfonyl]benzoate has a molecular weight of 761.69 g/mol, XLogP of 5.14, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[(2S,3R)-2,3-bis(4-chlorophenyl)-6-[4-(2-imidazol-1-ylethyl)piperazine-1-carbonyl]-5-oxo-2,3-dihydroimidazo[1,2-a]pyridin-1-yl]sulfonyl]benzoate is sourced from PubChem (CID 140530342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).