ethyl 2-[[2-[4-(4-tert-butylphenyl)sulfonyloxyphenyl]-6-chloroimidazo[1,2-a]pyridin-3-yl]amino]acetate

C27H28ClN3O5S — CID 3416173

IUPACethyl 2-[[2-[4-(4-tert-butylphenyl)sulfonyloxyphenyl]-6-chloroimidazo[1,2-a]pyridin-3-yl]amino]acetate
SMILESCCOC(=O)CNc1c(-c2ccc(OS(=O)(=O)c3ccc(C(C)(C)C)cc3)cc2)nc2ccc(Cl)cn12
InChIInChI=1S/C27H28ClN3O5S/c1-5-35-24(32)16-29-26-25(30-23-15-10-20(28)17-31(23)26)18-6-11-21(12-7-18)36-37(33,34)22-13-8-19(9-14-22)27(2,3)4/h6-15,17,29H,5,16H2,1-4H3
InChIKeyWVEGWHXRZKTZSJ-UHFFFAOYSA-N
MW542.06 g/mol
LogP5.69
Rot. Bonds8

About ethyl 2-[[2-[4-(4-tert-butylphenyl)sulfonyloxyphenyl]-6-chloroimidazo[1,2-a]pyridin-3-yl]amino]acetate

ethyl 2-[[2-[4-(4-tert-butylphenyl)sulfonyloxyphenyl]-6-chloroimidazo[1,2-a]pyridin-3-yl]amino]acetate (PubChem CID 3416173) has the molecular formula C27H28ClN3O5S and a molecular weight of 542.06 g/mol. Its IUPAC name is ethyl 2-[[2-[4-(4-tert-butylphenyl)sulfonyloxyphenyl]-6-chloroimidazo[1,2-a]pyridin-3-yl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[2-[4-(4-tert-butylphenyl)sulfonyloxyphenyl]-6-chloroimidazo[1,2-a]pyridin-3-yl]amino]acetate
PubChem CID3416173
Molecular FormulaC27H28ClN3O5S
Molecular Weight542.06 g/mol
Exact Mass541.14
IUPAC Nameethyl 2-[[2-[4-(4-tert-butylphenyl)sulfonyloxyphenyl]-6-chloroimidazo[1,2-a]pyridin-3-yl]amino]acetate
SMILESCCOC(=O)CNc1c(-c2ccc(OS(=O)(=O)c3ccc(C(C)(C)C)cc3)cc2)nc2ccc(Cl)cn12
InChIInChI=1S/C27H28ClN3O5S/c1-5-35-24(32)16-29-26-25(30-23-15-10-20(28)17-31(23)26)18-6-11-21(12-7-18)36-37(33,34)22-13-8-19(9-14-22)27(2,3)4/h6-15,17,29H,5,16H2,1-4H3
InChIKeyWVEGWHXRZKTZSJ-UHFFFAOYSA-N
XLogP5.69
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.06
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze ethyl 2-[[2-[4-(4-tert-butylphenyl)sulfonyloxyphenyl]-6-chloroimidazo[1,2-a]pyridin-3-yl]amino]acetate with MolForge

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Related Compounds

ethyl 2-[[2-[4-(2,5-dichlorophenyl)sulfonyloxyphenyl]-6-methylimidazo[1,2-a]pyridin-3-yl]amino]acetate
CID 42742915
ethyl 2-[[6-methyl-2-(4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]amino]acetate
CID 808620
ethyl 2-[[6-chloro-2-[3-(2,4-dinitrophenyl)sulfonyloxyphenyl]imidazo[1,2-a]pyridin-3-yl]amino]acetate
CID 3948671
ethyl 2-[[6,8-dichloro-2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]amino]acetate
CID 83282409
ethyl 2-[(6-methyl-2-phenylimidazo[1,2-a]pyridin-3-yl)amino]acetate
CID 808619
ethyl 2-[[6-bromo-2-(4-hydroxyphenyl)imidazo[1,2-a]pyridin-3-yl]amino]acetate
CID 5099661
ethyl N-(6-chloro-2-phenylimidazo[1,2-a]pyridin-3-yl)carbamate
CID 34314660
ethyl 2-[[2-[3-(4-acetamidophenyl)sulfonyloxyphenyl]-5-methylimidazo[1,2-a]pyridin-3-yl]amino]acetate
CID 5111231
6-chloro-2-(4-ethoxyphenyl)-N-(2,4,4-trimethylpentan-2-yl)imidazo[1,2-a]pyridin-3-amine
CID 3694158
6-chloro-2-(4-methoxyphenyl)-N-(3-methylbutyl)imidazo[1,2-a]pyridin-3-amine
CID 861013
ethyl 2-[(7-methyl-2-phenylimidazo[1,2-a]pyridin-3-yl)amino]acetate
CID 808590
6-chloro-2-(4-methoxyphenyl)-3-[(4-methylphenyl)sulfonylmethyl]imidazo[1,2-a]pyridine
CID 132838378

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[4-(4-tert-butylphenyl)sulfonyloxyphenyl]-6-chloroimidazo[1,2-a]pyridin-3-yl]amino]acetate?
The IUPAC name of ethyl 2-[[2-[4-(4-tert-butylphenyl)sulfonyloxyphenyl]-6-chloroimidazo[1,2-a]pyridin-3-yl]amino]acetate (CID 3416173) is ethyl 2-[[2-[4-(4-tert-butylphenyl)sulfonyloxyphenyl]-6-chloroimidazo[1,2-a]pyridin-3-yl]amino]acetate.
What is the SMILES notation for ethyl 2-[[2-[4-(4-tert-butylphenyl)sulfonyloxyphenyl]-6-chloroimidazo[1,2-a]pyridin-3-yl]amino]acetate?
The canonical SMILES for ethyl 2-[[2-[4-(4-tert-butylphenyl)sulfonyloxyphenyl]-6-chloroimidazo[1,2-a]pyridin-3-yl]amino]acetate is CCOC(=O)CNc1c(-c2ccc(OS(=O)(=O)c3ccc(C(C)(C)C)cc3)cc2)nc2ccc(Cl)cn12.
What is the InChIKey of ethyl 2-[[2-[4-(4-tert-butylphenyl)sulfonyloxyphenyl]-6-chloroimidazo[1,2-a]pyridin-3-yl]amino]acetate?
The InChIKey is WVEGWHXRZKTZSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN3O5S/c1-5-35-24(32)16-29-26-25(30-23-15-10-20(28)17-31(23)26)18-6-11-21(12-7-18)36-37(33,34)22-13-8-19(9-14-22)27(2,3)4/h6-15,17,29H,5,16H2,1-4H3.
What are the key properties of ethyl 2-[[2-[4-(4-tert-butylphenyl)sulfonyloxyphenyl]-6-chloroimidazo[1,2-a]pyridin-3-yl]amino]acetate?
ethyl 2-[[2-[4-(4-tert-butylphenyl)sulfonyloxyphenyl]-6-chloroimidazo[1,2-a]pyridin-3-yl]amino]acetate has a molecular weight of 542.06 g/mol, XLogP of 5.69, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[4-(4-tert-butylphenyl)sulfonyloxyphenyl]-6-chloroimidazo[1,2-a]pyridin-3-yl]amino]acetate is sourced from PubChem (CID 3416173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).