ethyl 2-[3-chloro-N-[(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)sulfonyl]anilino]acetate

C17H17ClN4O4S — CID 53153477

IUPACethyl 2-[3-chloro-N-[(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)sulfonyl]anilino]acetate
SMILESCCOC(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1cccn2c(C)nnc12
InChIInChI=1S/C17H17ClN4O4S/c1-3-26-16(23)11-22(14-7-4-6-13(18)10-14)27(24,25)15-8-5-9-21-12(2)19-20-17(15)21/h4-10H,3,11H2,1-2H3
InChIKeyPADSHXRHSIJBSB-UHFFFAOYSA-N
MW408.87 g/mol
LogP2.45
Rot. Bonds6

About ethyl 2-[3-chloro-N-[(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)sulfonyl]anilino]acetate

ethyl 2-[3-chloro-N-[(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)sulfonyl]anilino]acetate (PubChem CID 53153477) has the molecular formula C17H17ClN4O4S and a molecular weight of 408.87 g/mol. Its IUPAC name is ethyl 2-[3-chloro-N-[(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)sulfonyl]anilino]acetate.

Molecular Properties

Compound Nameethyl 2-[3-chloro-N-[(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)sulfonyl]anilino]acetate
PubChem CID53153477
Molecular FormulaC17H17ClN4O4S
Molecular Weight408.87 g/mol
Exact Mass408.07
IUPAC Nameethyl 2-[3-chloro-N-[(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)sulfonyl]anilino]acetate
SMILESCCOC(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1cccn2c(C)nnc12
InChIInChI=1S/C17H17ClN4O4S/c1-3-26-16(23)11-22(14-7-4-6-13(18)10-14)27(24,25)15-8-5-9-21-12(2)19-20-17(15)21/h4-10H,3,11H2,1-2H3
InChIKeyPADSHXRHSIJBSB-UHFFFAOYSA-N
XLogP2.45
TPSA93.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.87
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[3-chloro-N-[(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)sulfonyl]anilino]acetate with MolForge

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Related Compounds

methyl 2-[3-chloro-N-[(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)sulfonyl]anilino]acetate
CID 53153476
ethyl 2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetate
CID 50890111
2-(3-chloro-N-(2-ethoxy-2-oxoethyl)sulfonylanilino)acetic acid
CID 61456711
ethyl 2-[N-(2,5-dichlorophenyl)sulfonyl-3-(trifluoromethyl)anilino]acetate
CID 50893125
ethyl 2-(4-chloro-N-(2,5-dichlorophenyl)sulfonyl-3-methylanilino)acetate
CID 50895540
ethyl 2-(N-(3-chlorophenyl)sulfonyl-4-fluoroanilino)acetate
CID 52689634
ethyl 2-(3-chloro-N-(2,5-dichlorophenyl)sulfonyl-4-methylanilino)acetate
CID 100508031
ethyl 4-[2-[N-(benzenesulfonyl)-3-chloroanilino]acetyl]piperazine-1-carboxylate
CID 2899671
ethyl 2-(3-methyl-N-(2-nitrophenyl)sulfonylanilino)acetate
CID 50889932
ethyl 4-[2-(3-chloro-N-methylsulfonylanilino)acetyl]piperazine-1-carboxylate
CID 1143028
ethyl 2-[N-(3,4-dichlorophenyl)sulfonyl-3-(trifluoromethyl)anilino]acetate
CID 50893211
2-[3-chloro-N-(2-ethoxyethylsulfonyl)anilino]acetic acid
CID 63246191

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-chloro-N-[(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)sulfonyl]anilino]acetate?
The IUPAC name of ethyl 2-[3-chloro-N-[(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)sulfonyl]anilino]acetate (CID 53153477) is ethyl 2-[3-chloro-N-[(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)sulfonyl]anilino]acetate.
What is the SMILES notation for ethyl 2-[3-chloro-N-[(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)sulfonyl]anilino]acetate?
The canonical SMILES for ethyl 2-[3-chloro-N-[(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)sulfonyl]anilino]acetate is CCOC(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1cccn2c(C)nnc12.
What is the InChIKey of ethyl 2-[3-chloro-N-[(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)sulfonyl]anilino]acetate?
The InChIKey is PADSHXRHSIJBSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN4O4S/c1-3-26-16(23)11-22(14-7-4-6-13(18)10-14)27(24,25)15-8-5-9-21-12(2)19-20-17(15)21/h4-10H,3,11H2,1-2H3.
What are the key properties of ethyl 2-[3-chloro-N-[(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)sulfonyl]anilino]acetate?
ethyl 2-[3-chloro-N-[(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)sulfonyl]anilino]acetate has a molecular weight of 408.87 g/mol, XLogP of 2.45, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-chloro-N-[(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)sulfonyl]anilino]acetate is sourced from PubChem (CID 53153477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).