ethyl 2-[[6-chloro-2-[3-(2,4-dinitrophenyl)sulfonyloxyphenyl]imidazo[1,2-a]pyridin-3-yl]amino]acetate

C23H18ClN5O9S — CID 3948671

IUPACethyl 2-[[6-chloro-2-[3-(2,4-dinitrophenyl)sulfonyloxyphenyl]imidazo[1,2-a]pyridin-3-yl]amino]acetate
SMILESCCOC(=O)CNc1c(-c2cccc(OS(=O)(=O)c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c2)nc2ccc(Cl)cn12
InChIInChI=1S/C23H18ClN5O9S/c1-2-37-21(30)12-25-23-22(26-20-9-6-15(24)13-27(20)23)14-4-3-5-17(10-14)38-39(35,36)19-8-7-16(28(31)32)11-18(19)29(33)34/h3-11,13,25H,2,12H2,1H3
InChIKeySOCZELQYYYZWDU-UHFFFAOYSA-N
MW575.94 g/mol
LogP4.21
Rot. Bonds10

About ethyl 2-[[6-chloro-2-[3-(2,4-dinitrophenyl)sulfonyloxyphenyl]imidazo[1,2-a]pyridin-3-yl]amino]acetate

ethyl 2-[[6-chloro-2-[3-(2,4-dinitrophenyl)sulfonyloxyphenyl]imidazo[1,2-a]pyridin-3-yl]amino]acetate (PubChem CID 3948671) has the molecular formula C23H18ClN5O9S and a molecular weight of 575.94 g/mol. Its IUPAC name is ethyl 2-[[6-chloro-2-[3-(2,4-dinitrophenyl)sulfonyloxyphenyl]imidazo[1,2-a]pyridin-3-yl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[6-chloro-2-[3-(2,4-dinitrophenyl)sulfonyloxyphenyl]imidazo[1,2-a]pyridin-3-yl]amino]acetate
PubChem CID3948671
Molecular FormulaC23H18ClN5O9S
Molecular Weight575.94 g/mol
Exact Mass575.05
IUPAC Nameethyl 2-[[6-chloro-2-[3-(2,4-dinitrophenyl)sulfonyloxyphenyl]imidazo[1,2-a]pyridin-3-yl]amino]acetate
SMILESCCOC(=O)CNc1c(-c2cccc(OS(=O)(=O)c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c2)nc2ccc(Cl)cn12
InChIInChI=1S/C23H18ClN5O9S/c1-2-37-21(30)12-25-23-22(26-20-9-6-15(24)13-27(20)23)14-4-3-5-17(10-14)38-39(35,36)19-8-7-16(28(31)32)11-18(19)29(33)34/h3-11,13,25H,2,12H2,1H3
InChIKeySOCZELQYYYZWDU-UHFFFAOYSA-N
XLogP4.21
TPSA185.28 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.94
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze ethyl 2-[[6-chloro-2-[3-(2,4-dinitrophenyl)sulfonyloxyphenyl]imidazo[1,2-a]pyridin-3-yl]amino]acetate with MolForge

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Related Compounds

ethyl 2-[[2-[4-(4-tert-butylphenyl)sulfonyloxyphenyl]-6-chloroimidazo[1,2-a]pyridin-3-yl]amino]acetate
CID 3416173
ethyl 2-[[2-[4-(2,5-dichlorophenyl)sulfonyloxyphenyl]-6-methylimidazo[1,2-a]pyridin-3-yl]amino]acetate
CID 42742915
ethyl 2-[[2-[3-(4-acetamidophenyl)sulfonyloxyphenyl]-5-methylimidazo[1,2-a]pyridin-3-yl]amino]acetate
CID 5111231
ethyl 2-[(6-methyl-2-phenylimidazo[1,2-a]pyridin-3-yl)amino]acetate
CID 808619
ethyl 2-[[6-methyl-2-(4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]amino]acetate
CID 808620
ethyl N-(6-chloro-2-phenylimidazo[1,2-a]pyridin-3-yl)carbamate
CID 34314660
ethyl 2-[[6,8-dichloro-2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]amino]acetate
CID 83282409
[3-[3-[(2-ethoxy-2-oxoethyl)amino]-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 2-phenylacetate
CID 42742883
[3-[3-(benzylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 4-chloro-3-nitrobenzenesulfonate
CID 3976896
ethyl 2-[[6-bromo-2-(4-hydroxyphenyl)imidazo[1,2-a]pyridin-3-yl]amino]acetate
CID 5099661
[3-[3-(tert-butylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 4-chlorobenzenesulfonate
CID 3536356
[3-[3-(tert-butylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 4-chloro-3-nitrobenzenesulfonate
CID 3988232

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[6-chloro-2-[3-(2,4-dinitrophenyl)sulfonyloxyphenyl]imidazo[1,2-a]pyridin-3-yl]amino]acetate?
The IUPAC name of ethyl 2-[[6-chloro-2-[3-(2,4-dinitrophenyl)sulfonyloxyphenyl]imidazo[1,2-a]pyridin-3-yl]amino]acetate (CID 3948671) is ethyl 2-[[6-chloro-2-[3-(2,4-dinitrophenyl)sulfonyloxyphenyl]imidazo[1,2-a]pyridin-3-yl]amino]acetate.
What is the SMILES notation for ethyl 2-[[6-chloro-2-[3-(2,4-dinitrophenyl)sulfonyloxyphenyl]imidazo[1,2-a]pyridin-3-yl]amino]acetate?
The canonical SMILES for ethyl 2-[[6-chloro-2-[3-(2,4-dinitrophenyl)sulfonyloxyphenyl]imidazo[1,2-a]pyridin-3-yl]amino]acetate is CCOC(=O)CNc1c(-c2cccc(OS(=O)(=O)c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c2)nc2ccc(Cl)cn12.
What is the InChIKey of ethyl 2-[[6-chloro-2-[3-(2,4-dinitrophenyl)sulfonyloxyphenyl]imidazo[1,2-a]pyridin-3-yl]amino]acetate?
The InChIKey is SOCZELQYYYZWDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN5O9S/c1-2-37-21(30)12-25-23-22(26-20-9-6-15(24)13-27(20)23)14-4-3-5-17(10-14)38-39(35,36)19-8-7-16(28(31)32)11-18(19)29(33)34/h3-11,13,25H,2,12H2,1H3.
What are the key properties of ethyl 2-[[6-chloro-2-[3-(2,4-dinitrophenyl)sulfonyloxyphenyl]imidazo[1,2-a]pyridin-3-yl]amino]acetate?
ethyl 2-[[6-chloro-2-[3-(2,4-dinitrophenyl)sulfonyloxyphenyl]imidazo[1,2-a]pyridin-3-yl]amino]acetate has a molecular weight of 575.94 g/mol, XLogP of 4.21, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[6-chloro-2-[3-(2,4-dinitrophenyl)sulfonyloxyphenyl]imidazo[1,2-a]pyridin-3-yl]amino]acetate is sourced from PubChem (CID 3948671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).