2-[(6-bromo-2-chloroimidazo[1,2-a]pyridin-3-yl)sulfonylmethyl]-4-phenylbenzoic acid

C21H14BrClN2O4S — CID 158357228

IUPAC2-[(6-bromo-2-chloroimidazo[1,2-a]pyridin-3-yl)sulfonylmethyl]-4-phenylbenzoic acid
SMILESO=C(O)c1ccc(-c2ccccc2)cc1CS(=O)(=O)c1c(Cl)nc2ccc(Br)cn12
InChIInChI=1S/C21H14BrClN2O4S/c22-16-7-9-18-24-19(23)20(25(18)11-16)30(28,29)12-15-10-14(6-8-17(15)21(26)27)13-4-2-1-3-5-13/h1-11H,12H2,(H,26,27)
InChIKeyGTAJCTCSPMWWLB-UHFFFAOYSA-N
MW505.78 g/mol
LogP5.09
Rot. Bonds5

About 2-[(6-bromo-2-chloroimidazo[1,2-a]pyridin-3-yl)sulfonylmethyl]-4-phenylbenzoic acid

2-[(6-bromo-2-chloroimidazo[1,2-a]pyridin-3-yl)sulfonylmethyl]-4-phenylbenzoic acid (PubChem CID 158357228) has the molecular formula C21H14BrClN2O4S and a molecular weight of 505.78 g/mol. Its IUPAC name is 2-[(6-bromo-2-chloroimidazo[1,2-a]pyridin-3-yl)sulfonylmethyl]-4-phenylbenzoic acid.

Molecular Properties

Compound Name2-[(6-bromo-2-chloroimidazo[1,2-a]pyridin-3-yl)sulfonylmethyl]-4-phenylbenzoic acid
PubChem CID158357228
Molecular FormulaC21H14BrClN2O4S
Molecular Weight505.78 g/mol
Exact Mass503.95
IUPAC Name2-[(6-bromo-2-chloroimidazo[1,2-a]pyridin-3-yl)sulfonylmethyl]-4-phenylbenzoic acid
SMILESO=C(O)c1ccc(-c2ccccc2)cc1CS(=O)(=O)c1c(Cl)nc2ccc(Br)cn12
InChIInChI=1S/C21H14BrClN2O4S/c22-16-7-9-18-24-19(23)20(25(18)11-16)30(28,29)12-15-10-14(6-8-17(15)21(26)27)13-4-2-1-3-5-13/h1-11H,12H2,(H,26,27)
InChIKeyGTAJCTCSPMWWLB-UHFFFAOYSA-N
XLogP5.09
TPSA88.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.78
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-[(6-bromo-2-chloroimidazo[1,2-a]pyridin-3-yl)sulfonylmethyl]-4-phenylphenyl]ethenol;1-[2-[(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)sulfonylmethyl]-4-phenylphenyl]ethenol;1-[2-[(2,5-dichlorothiophen-3-yl)sulfonylmethyl]-4-phenylphenyl]ethenol;1-[2-[(2-methyl-1-benzothiophen-3-yl)sulfonylmethyl]-4-phenylphenyl]ethenol;1-[4-phenyl-2-[[2-(2-phenylethyl)pyrazol-3-yl]sulfonylmethyl]phenyl]ethenol
CID 157185556
1-[2-[(3,5-dichlorophenyl)sulfonylmethyl]-4-phenylphenyl]ethenol
CID 159695182
6-bromo-2-phenylimidazo[1,2-a]pyridine-3-carboxylic acid
CID 113303487
methyl 3-[(6-bromo-2-chloroimidazo[1,2-a]pyridin-3-yl)sulfonylamino]propanoate
CID 99836806
2-chloro-4-phenylbenzoic acid
CID 21487426
4-bromo-2-[(3-chloro-4-pyridinyl)methylsulfonyl]benzoic acid
CID 115382194
(E)-3-[6-bromo-2-(4-phenylphenyl)imidazo[1,2-a]pyridin-3-yl]prop-2-enoate
CID 7023691
3-(6-bromo-2-phenylimidazo[1,2-a]pyridin-3-yl)propanoic acid
CID 39195795
1-[5-bromo-6-[[2-(1-hydroxyethenyl)-5-phenylphenyl]methylsulfonyl]-2,3-dihydroindol-1-yl]ethanone
CID 148860398
2-chloro-6-[(2-fluoro-5-phenylphenyl)methylsulfonyl]phenol
CID 160808013
5-(4-bromophenyl)-2-chloropyridine-3-carboxylic acid
CID 117222130
(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(4-phenylbenzoyl)amino]acetate
CID 4782634

Frequently Asked Questions

What is the IUPAC name of 2-[(6-bromo-2-chloroimidazo[1,2-a]pyridin-3-yl)sulfonylmethyl]-4-phenylbenzoic acid?
The IUPAC name of 2-[(6-bromo-2-chloroimidazo[1,2-a]pyridin-3-yl)sulfonylmethyl]-4-phenylbenzoic acid (CID 158357228) is 2-[(6-bromo-2-chloroimidazo[1,2-a]pyridin-3-yl)sulfonylmethyl]-4-phenylbenzoic acid.
What is the SMILES notation for 2-[(6-bromo-2-chloroimidazo[1,2-a]pyridin-3-yl)sulfonylmethyl]-4-phenylbenzoic acid?
The canonical SMILES for 2-[(6-bromo-2-chloroimidazo[1,2-a]pyridin-3-yl)sulfonylmethyl]-4-phenylbenzoic acid is O=C(O)c1ccc(-c2ccccc2)cc1CS(=O)(=O)c1c(Cl)nc2ccc(Br)cn12.
What is the InChIKey of 2-[(6-bromo-2-chloroimidazo[1,2-a]pyridin-3-yl)sulfonylmethyl]-4-phenylbenzoic acid?
The InChIKey is GTAJCTCSPMWWLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14BrClN2O4S/c22-16-7-9-18-24-19(23)20(25(18)11-16)30(28,29)12-15-10-14(6-8-17(15)21(26)27)13-4-2-1-3-5-13/h1-11H,12H2,(H,26,27).
What are the key properties of 2-[(6-bromo-2-chloroimidazo[1,2-a]pyridin-3-yl)sulfonylmethyl]-4-phenylbenzoic acid?
2-[(6-bromo-2-chloroimidazo[1,2-a]pyridin-3-yl)sulfonylmethyl]-4-phenylbenzoic acid has a molecular weight of 505.78 g/mol, XLogP of 5.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-bromo-2-chloroimidazo[1,2-a]pyridin-3-yl)sulfonylmethyl]-4-phenylbenzoic acid is sourced from PubChem (CID 158357228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).