3-[[(2S,3R)-2,3-bis(4-chlorophenyl)-5-oxo-2,3-dihydroimidazo[1,2-a]pyridin-1-yl]sulfonyl]benzoic acid

C26H18Cl2N2O5S — CID 140530299

IUPAC3-[[(2S,3R)-2,3-bis(4-chlorophenyl)-5-oxo-2,3-dihydroimidazo[1,2-a]pyridin-1-yl]sulfonyl]benzoic acid
SMILESO=C(O)c1cccc(S(=O)(=O)N2c3cccc(=O)n3[C@H](c3ccc(Cl)cc3)[C@@H]2c2ccc(Cl)cc2)c1
InChIInChI=1S/C26H18Cl2N2O5S/c27-19-11-7-16(8-12-19)24-25(17-9-13-20(28)14-10-17)30(22-5-2-6-23(31)29(22)24)36(34,35)21-4-1-3-18(15-21)26(32)33/h1-15,24-25H,(H,32,33)/t24-,25+/m1/s1
InChIKeyGKOOCADGJMOSAG-RPBOFIJWSA-N
MW541.41 g/mol
LogP5.39
Rot. Bonds5

About 3-[[(2S,3R)-2,3-bis(4-chlorophenyl)-5-oxo-2,3-dihydroimidazo[1,2-a]pyridin-1-yl]sulfonyl]benzoic acid

3-[[(2S,3R)-2,3-bis(4-chlorophenyl)-5-oxo-2,3-dihydroimidazo[1,2-a]pyridin-1-yl]sulfonyl]benzoic acid (PubChem CID 140530299) has the molecular formula C26H18Cl2N2O5S and a molecular weight of 541.41 g/mol. Its IUPAC name is 3-[[(2S,3R)-2,3-bis(4-chlorophenyl)-5-oxo-2,3-dihydroimidazo[1,2-a]pyridin-1-yl]sulfonyl]benzoic acid.

Molecular Properties

Compound Name3-[[(2S,3R)-2,3-bis(4-chlorophenyl)-5-oxo-2,3-dihydroimidazo[1,2-a]pyridin-1-yl]sulfonyl]benzoic acid
PubChem CID140530299
Molecular FormulaC26H18Cl2N2O5S
Molecular Weight541.41 g/mol
Exact Mass540.03
IUPAC Name3-[[(2S,3R)-2,3-bis(4-chlorophenyl)-5-oxo-2,3-dihydroimidazo[1,2-a]pyridin-1-yl]sulfonyl]benzoic acid
SMILESO=C(O)c1cccc(S(=O)(=O)N2c3cccc(=O)n3[C@H](c3ccc(Cl)cc3)[C@@H]2c2ccc(Cl)cc2)c1
InChIInChI=1S/C26H18Cl2N2O5S/c27-19-11-7-16(8-12-19)24-25(17-9-13-20(28)14-10-17)30(22-5-2-6-23(31)29(22)24)36(34,35)21-4-1-3-18(15-21)26(32)33/h1-15,24-25H,(H,32,33)/t24-,25+/m1/s1
InChIKeyGKOOCADGJMOSAG-RPBOFIJWSA-N
XLogP5.39
TPSA96.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.41
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,3S)-2,3-bis(4-chlorophenyl)-1-thiophen-3-ylsulfonyl-2,3-dihydroimidazo[1,2-a]pyridin-5-one
CID 25050415
(2R,3S)-1-(3-chloro-2-methylphenyl)sulfonyl-2,3-bis(4-chlorophenyl)-2,3-dihydroimidazo[1,2-a]pyridin-5-one
CID 25051587
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
3-[[(2R,3S)-2,3-bis(4-chlorophenyl)-6-formyl-5-oxo-2,3-dihydroimidazo[1,2-a]pyridin-1-yl]sulfonyl]benzonitrile
CID 87320058
3-[2-(4-chlorophenyl)morpholin-4-yl]sulfonylbenzoic acid
CID 110416888
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
CID 87378552
CID 87378552
(2R,3S)-2,3-bis(4-chlorophenyl)-1-(3-fluorophenyl)sulfonyl-5-methylidene-2,3-dihydroimidazo[1,2-a]pyridine
CID 89233889
3-chlorosulfonylbenzoic acid;hydrochloride
CID 87060062
3-(4-hydroxypiperidin-1-yl)sulfonylbenzoic acid
CID 16783100
3-(3,4-dimethylpyrrolidin-1-yl)sulfonylbenzoic acid
CID 79189026

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S,3R)-2,3-bis(4-chlorophenyl)-5-oxo-2,3-dihydroimidazo[1,2-a]pyridin-1-yl]sulfonyl]benzoic acid?
The IUPAC name of 3-[[(2S,3R)-2,3-bis(4-chlorophenyl)-5-oxo-2,3-dihydroimidazo[1,2-a]pyridin-1-yl]sulfonyl]benzoic acid (CID 140530299) is 3-[[(2S,3R)-2,3-bis(4-chlorophenyl)-5-oxo-2,3-dihydroimidazo[1,2-a]pyridin-1-yl]sulfonyl]benzoic acid.
What is the SMILES notation for 3-[[(2S,3R)-2,3-bis(4-chlorophenyl)-5-oxo-2,3-dihydroimidazo[1,2-a]pyridin-1-yl]sulfonyl]benzoic acid?
The canonical SMILES for 3-[[(2S,3R)-2,3-bis(4-chlorophenyl)-5-oxo-2,3-dihydroimidazo[1,2-a]pyridin-1-yl]sulfonyl]benzoic acid is O=C(O)c1cccc(S(=O)(=O)N2c3cccc(=O)n3[C@H](c3ccc(Cl)cc3)[C@@H]2c2ccc(Cl)cc2)c1.
What is the InChIKey of 3-[[(2S,3R)-2,3-bis(4-chlorophenyl)-5-oxo-2,3-dihydroimidazo[1,2-a]pyridin-1-yl]sulfonyl]benzoic acid?
The InChIKey is GKOOCADGJMOSAG-RPBOFIJWSA-N. The full InChI is InChI=1S/C26H18Cl2N2O5S/c27-19-11-7-16(8-12-19)24-25(17-9-13-20(28)14-10-17)30(22-5-2-6-23(31)29(22)24)36(34,35)21-4-1-3-18(15-21)26(32)33/h1-15,24-25H,(H,32,33)/t24-,25+/m1/s1.
What are the key properties of 3-[[(2S,3R)-2,3-bis(4-chlorophenyl)-5-oxo-2,3-dihydroimidazo[1,2-a]pyridin-1-yl]sulfonyl]benzoic acid?
3-[[(2S,3R)-2,3-bis(4-chlorophenyl)-5-oxo-2,3-dihydroimidazo[1,2-a]pyridin-1-yl]sulfonyl]benzoic acid has a molecular weight of 541.41 g/mol, XLogP of 5.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S,3R)-2,3-bis(4-chlorophenyl)-5-oxo-2,3-dihydroimidazo[1,2-a]pyridin-1-yl]sulfonyl]benzoic acid is sourced from PubChem (CID 140530299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).