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

C34H30Cl2N4O7S — CID 121458547

IUPACmethyl 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
SMILESCOC(=O)c1cccc(S(=O)(=O)N2c3ccc(C(=O)N4CCN(C(C)=O)CC4)c(=O)n3[C@H](c3ccc(Cl)cc3)[C@@H]2c2ccc(Cl)cc2)c1
InChIInChI=1S/C34H30Cl2N4O7S/c1-21(41)37-16-18-38(19-17-37)32(42)28-14-15-29-39(33(28)43)30(22-6-10-25(35)11-7-22)31(23-8-12-26(36)13-9-23)40(29)48(45,46)27-5-3-4-24(20-27)34(44)47-2/h3-15,20,30-31H,16-19H2,1-2H3/t30-,31+/m1/s1
InChIKeyYVLLNOAJTOFGOB-JSOSNVBQSA-N
MW709.61 g/mol
LogP4.79
Rot. Bonds6

About 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

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 (PubChem CID 121458547) has the molecular formula C34H30Cl2N4O7S and a molecular weight of 709.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID121458547
Molecular FormulaC34H30Cl2N4O7S
Molecular Weight709.61 g/mol
Exact Mass708.12
IUPAC Namemethyl 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
SMILESCOC(=O)c1cccc(S(=O)(=O)N2c3ccc(C(=O)N4CCN(C(C)=O)CC4)c(=O)n3[C@H](c3ccc(Cl)cc3)[C@@H]2c2ccc(Cl)cc2)c1
InChIInChI=1S/C34H30Cl2N4O7S/c1-21(41)37-16-18-38(19-17-37)32(42)28-14-15-29-39(33(28)43)30(22-6-10-25(35)11-7-22)31(23-8-12-26(36)13-9-23)40(29)48(45,46)27-5-3-4-24(20-27)34(44)47-2/h3-15,20,30-31H,16-19H2,1-2H3/t30-,31+/m1/s1
InChIKeyYVLLNOAJTOFGOB-JSOSNVBQSA-N
XLogP4.79
TPSA126.30 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500709.61
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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
3-[[(2S,3R)-2,3-bis(4-chlorophenyl)-5-oxo-2,3-dihydroimidazo[1,2-a]pyridin-1-yl]sulfonyl]benzoic acid
CID 140530299
methyl 3-piperazin-1-ylsulfonylbenzoate
CID 39384372
methyl 3-(3-aminoazetidin-1-yl)sulfonylbenzoate
CID 65245121
methyl 3-[4-(dimethylamino)piperidin-1-yl]sulfonylbenzoate
CID 47034018
1-[2-[4-(3-acetylphenyl)sulfonylpiperazine-1-carbonyl]-5-chlorophenyl]pyrrolidin-2-one
CID 55480050
dimethyl 2-(4-benzoylpiperazin-1-yl)sulfonylbenzene-1,4-dicarboxylate
CID 55352650
[1-(2-chloroanilino)-1-oxopropan-2-yl] 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate
CID 43014908
methyl 3-[(2S)-4-methyl-2-phenylpiperazin-1-yl]sulfonylbenzoate
CID 31765455
3-acetyl-N-[5-chloro-2-(pyrrolidine-1-carbonyl)phenyl]benzenesulfonamide
CID 55767362
(4-chlorophenyl) 3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate
CID 16548573

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)c1cccc(S(=O)(=O)N2c3ccc(C(=O)N4CCN(C(C)=O)CC4)c(=O)n3[C@H](c3ccc(Cl)cc3)[C@@H]2c2ccc(Cl)cc2)c1.
What is the InChIKey of 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?
The InChIKey is YVLLNOAJTOFGOB-JSOSNVBQSA-N. The full InChI is InChI=1S/C34H30Cl2N4O7S/c1-21(41)37-16-18-38(19-17-37)32(42)28-14-15-29-39(33(28)43)30(22-6-10-25(35)11-7-22)31(23-8-12-26(36)13-9-23)40(29)48(45,46)27-5-3-4-24(20-27)34(44)47-2/h3-15,20,30-31H,16-19H2,1-2H3/t30-,31+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 709.61 g/mol, XLogP of 4.79, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 121458547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).