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

C38H37Cl2N5O8S — CID 66979156

IUPACmethyl 3-[[2,3-bis(4-chlorophenyl)-6-[4-(2-morpholin-4-yl-2-oxoethyl)piperazine-1-carbonyl]-5-oxo-2,3-dihydroimidazo[1,2-a]pyridin-1-yl]sulfonyl]benzoate
SMILESCOC(=O)c1cccc(S(=O)(=O)N2c3ccc(C(=O)N4CCN(CC(=O)N5CCOCC5)CC4)c(=O)n3C(c3ccc(Cl)cc3)C2c2ccc(Cl)cc2)c1
InChIInChI=1S/C38H37Cl2N5O8S/c1-52-38(49)27-3-2-4-30(23-27)54(50,51)45-32-14-13-31(36(47)43-17-15-41(16-18-43)24-33(46)42-19-21-53-22-20-42)37(48)44(32)34(25-5-9-28(39)10-6-25)35(45)26-7-11-29(40)12-8-26/h2-14,23,34-35H,15-22,24H2,1H3
InChIKeyUPSHSSACCRDPOP-UHFFFAOYSA-N
MW794.71 g/mol
LogP4.10
Rot. Bonds8

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

methyl 3-[[2,3-bis(4-chlorophenyl)-6-[4-(2-morpholin-4-yl-2-oxoethyl)piperazine-1-carbonyl]-5-oxo-2,3-dihydroimidazo[1,2-a]pyridin-1-yl]sulfonyl]benzoate (PubChem CID 66979156) has the molecular formula C38H37Cl2N5O8S and a molecular weight of 794.71 g/mol. Its IUPAC name is methyl 3-[[2,3-bis(4-chlorophenyl)-6-[4-(2-morpholin-4-yl-2-oxoethyl)piperazine-1-carbonyl]-5-oxo-2,3-dihydroimidazo[1,2-a]pyridin-1-yl]sulfonyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2,3-bis(4-chlorophenyl)-6-[4-(2-morpholin-4-yl-2-oxoethyl)piperazine-1-carbonyl]-5-oxo-2,3-dihydroimidazo[1,2-a]pyridin-1-yl]sulfonyl]benzoate
PubChem CID66979156
Molecular FormulaC38H37Cl2N5O8S
Molecular Weight794.71 g/mol
Exact Mass793.17
IUPAC Namemethyl 3-[[2,3-bis(4-chlorophenyl)-6-[4-(2-morpholin-4-yl-2-oxoethyl)piperazine-1-carbonyl]-5-oxo-2,3-dihydroimidazo[1,2-a]pyridin-1-yl]sulfonyl]benzoate
SMILESCOC(=O)c1cccc(S(=O)(=O)N2c3ccc(C(=O)N4CCN(CC(=O)N5CCOCC5)CC4)c(=O)n3C(c3ccc(Cl)cc3)C2c2ccc(Cl)cc2)c1
InChIInChI=1S/C38H37Cl2N5O8S/c1-52-38(49)27-3-2-4-30(23-27)54(50,51)45-32-14-13-31(36(47)43-17-15-41(16-18-43)24-33(46)42-19-21-53-22-20-42)37(48)44(32)34(25-5-9-28(39)10-6-25)35(45)26-7-11-29(40)12-8-26/h2-14,23,34-35H,15-22,24H2,1H3
InChIKeyUPSHSSACCRDPOP-UHFFFAOYSA-N
XLogP4.10
TPSA138.77 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500794.71
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze methyl 3-[[2,3-bis(4-chlorophenyl)-6-[4-(2-morpholin-4-yl-2-oxoethyl)piperazine-1-carbonyl]-5-oxo-2,3-dihydroimidazo[1,2-a]pyridin-1-yl]sulfonyl]benzoate with MolForge

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Related Compounds

methyl 3-[[(2S,3R)-6-(4-acetylpiperazine-1-carbonyl)-2,3-bis(4-chlorophenyl)-5-oxo-2,3-dihydroimidazo[1,2-a]pyridin-1-yl]sulfonyl]benzoate
CID 121458547
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
6-(4-acetylpiperazine-1-carbonyl)-2,3-bis(4-chlorophenyl)-1-(2-fluorophenyl)sulfonyl-2,3-dihydroimidazo[1,2-a]pyridin-5-one
CID 67237760
3-[[(2S,3R)-2,3-bis(4-chlorophenyl)-5-oxo-2,3-dihydroimidazo[1,2-a]pyridin-1-yl]sulfonyl]benzoic acid
CID 140530299
3-[[(2R)-2,8-bis(4-chlorophenyl)-6-[[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]methyl]-5-oxo-2,3-dihydroimidazo[1,2-a]pyridin-1-yl]sulfonyl]benzonitrile
CID 91404652
2-[4-[1-(3-chlorophenyl)-5-methylpyrazole-4-carbonyl]piperazin-1-yl]-1-morpholin-4-ylethanone
CID 78852489
N-(4-chlorophenyl)-3-(morpholine-4-carbonyl)benzenesulfonamide
CID 26583510
methyl 3-(3-morpholin-4-ylsulfonylbenzoyl)oxybenzoate
CID 7924246
2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(2-ethoxy-4-morpholin-4-ylsulfonylphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-1-morpholin-4-ylethanone;hydrochloride
CID 68871149
1-morpholin-4-yl-2-[4-[(3-morpholin-4-ylsulfonylphenyl)methyl]piperazin-1-yl]ethanone
CID 30961426
methyl 4-chloro-3-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]sulfonylbenzoate
CID 30872528
morpholin-4-yl-(3-morpholin-4-ylsulfonylphenyl)methanone
CID 743019

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2,3-bis(4-chlorophenyl)-6-[4-(2-morpholin-4-yl-2-oxoethyl)piperazine-1-carbonyl]-5-oxo-2,3-dihydroimidazo[1,2-a]pyridin-1-yl]sulfonyl]benzoate?
The IUPAC name of methyl 3-[[2,3-bis(4-chlorophenyl)-6-[4-(2-morpholin-4-yl-2-oxoethyl)piperazine-1-carbonyl]-5-oxo-2,3-dihydroimidazo[1,2-a]pyridin-1-yl]sulfonyl]benzoate (CID 66979156) is methyl 3-[[2,3-bis(4-chlorophenyl)-6-[4-(2-morpholin-4-yl-2-oxoethyl)piperazine-1-carbonyl]-5-oxo-2,3-dihydroimidazo[1,2-a]pyridin-1-yl]sulfonyl]benzoate.
What is the SMILES notation for methyl 3-[[2,3-bis(4-chlorophenyl)-6-[4-(2-morpholin-4-yl-2-oxoethyl)piperazine-1-carbonyl]-5-oxo-2,3-dihydroimidazo[1,2-a]pyridin-1-yl]sulfonyl]benzoate?
The canonical SMILES for methyl 3-[[2,3-bis(4-chlorophenyl)-6-[4-(2-morpholin-4-yl-2-oxoethyl)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(CC(=O)N5CCOCC5)CC4)c(=O)n3C(c3ccc(Cl)cc3)C2c2ccc(Cl)cc2)c1.
What is the InChIKey of methyl 3-[[2,3-bis(4-chlorophenyl)-6-[4-(2-morpholin-4-yl-2-oxoethyl)piperazine-1-carbonyl]-5-oxo-2,3-dihydroimidazo[1,2-a]pyridin-1-yl]sulfonyl]benzoate?
The InChIKey is UPSHSSACCRDPOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H37Cl2N5O8S/c1-52-38(49)27-3-2-4-30(23-27)54(50,51)45-32-14-13-31(36(47)43-17-15-41(16-18-43)24-33(46)42-19-21-53-22-20-42)37(48)44(32)34(25-5-9-28(39)10-6-25)35(45)26-7-11-29(40)12-8-26/h2-14,23,34-35H,15-22,24H2,1H3.
What are the key properties of methyl 3-[[2,3-bis(4-chlorophenyl)-6-[4-(2-morpholin-4-yl-2-oxoethyl)piperazine-1-carbonyl]-5-oxo-2,3-dihydroimidazo[1,2-a]pyridin-1-yl]sulfonyl]benzoate?
methyl 3-[[2,3-bis(4-chlorophenyl)-6-[4-(2-morpholin-4-yl-2-oxoethyl)piperazine-1-carbonyl]-5-oxo-2,3-dihydroimidazo[1,2-a]pyridin-1-yl]sulfonyl]benzoate has a molecular weight of 794.71 g/mol, XLogP of 4.10, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2,3-bis(4-chlorophenyl)-6-[4-(2-morpholin-4-yl-2-oxoethyl)piperazine-1-carbonyl]-5-oxo-2,3-dihydroimidazo[1,2-a]pyridin-1-yl]sulfonyl]benzoate is sourced from PubChem (CID 66979156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).