N-[6-(5-chloro-2-phenylmethoxyphenyl)-3-methyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl]ethanesulfonamide

C22H21ClN4O3S — CID 155544898

IUPACN-[6-(5-chloro-2-phenylmethoxyphenyl)-3-methyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1cc(-c2cc(Cl)ccc2OCc2ccccc2)cn2c(C)nnc12
InChIInChI=1S/C22H21ClN4O3S/c1-3-31(28,29)26-20-11-17(13-27-15(2)24-25-22(20)27)19-12-18(23)9-10-21(19)30-14-16-7-5-4-6-8-16/h4-13,26H,3,14H2,1-2H3
InChIKeyIXWMUMHFVJWPFB-UHFFFAOYSA-N
MW456.96 g/mol
LogP4.70
Rot. Bonds7

About N-[6-(5-chloro-2-phenylmethoxyphenyl)-3-methyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl]ethanesulfonamide

N-[6-(5-chloro-2-phenylmethoxyphenyl)-3-methyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl]ethanesulfonamide (PubChem CID 155544898) has the molecular formula C22H21ClN4O3S and a molecular weight of 456.96 g/mol. Its IUPAC name is N-[6-(5-chloro-2-phenylmethoxyphenyl)-3-methyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl]ethanesulfonamide.

Molecular Properties

Compound NameN-[6-(5-chloro-2-phenylmethoxyphenyl)-3-methyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl]ethanesulfonamide
PubChem CID155544898
Molecular FormulaC22H21ClN4O3S
Molecular Weight456.96 g/mol
Exact Mass456.10
IUPAC NameN-[6-(5-chloro-2-phenylmethoxyphenyl)-3-methyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1cc(-c2cc(Cl)ccc2OCc2ccccc2)cn2c(C)nnc12
InChIInChI=1S/C22H21ClN4O3S/c1-3-31(28,29)26-20-11-17(13-27-15(2)24-25-22(20)27)19-12-18(23)9-10-21(19)30-14-16-7-5-4-6-8-16/h4-13,26H,3,14H2,1-2H3
InChIKeyIXWMUMHFVJWPFB-UHFFFAOYSA-N
XLogP4.70
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.96
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[6-(5-chloro-2-phenylmethoxyphenyl)-3-methyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl]ethanesulfonamide?
The IUPAC name of N-[6-(5-chloro-2-phenylmethoxyphenyl)-3-methyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl]ethanesulfonamide (CID 155544898) is N-[6-(5-chloro-2-phenylmethoxyphenyl)-3-methyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl]ethanesulfonamide.
What is the SMILES notation for N-[6-(5-chloro-2-phenylmethoxyphenyl)-3-methyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl]ethanesulfonamide?
The canonical SMILES for N-[6-(5-chloro-2-phenylmethoxyphenyl)-3-methyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl]ethanesulfonamide is CCS(=O)(=O)Nc1cc(-c2cc(Cl)ccc2OCc2ccccc2)cn2c(C)nnc12.
What is the InChIKey of N-[6-(5-chloro-2-phenylmethoxyphenyl)-3-methyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl]ethanesulfonamide?
The InChIKey is IXWMUMHFVJWPFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O3S/c1-3-31(28,29)26-20-11-17(13-27-15(2)24-25-22(20)27)19-12-18(23)9-10-21(19)30-14-16-7-5-4-6-8-16/h4-13,26H,3,14H2,1-2H3.
What are the key properties of N-[6-(5-chloro-2-phenylmethoxyphenyl)-3-methyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl]ethanesulfonamide?
N-[6-(5-chloro-2-phenylmethoxyphenyl)-3-methyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl]ethanesulfonamide has a molecular weight of 456.96 g/mol, XLogP of 4.70, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(5-chloro-2-phenylmethoxyphenyl)-3-methyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl]ethanesulfonamide is sourced from PubChem (CID 155544898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).