N-(4-chloro-3-pyridin-2-ylphenyl)-3-[2-(2,6-dimethylmorpholin-4-yl)ethoxy]-4-(methylsulfonylmethyl)benzamide

C28H32ClN3O5S — CID 58614653

IUPACN-(4-chloro-3-pyridin-2-ylphenyl)-3-[2-(2,6-dimethylmorpholin-4-yl)ethoxy]-4-(methylsulfonylmethyl)benzamide
SMILESCC1CN(CCOc2cc(C(=O)Nc3ccc(Cl)c(-c4ccccn4)c3)ccc2CS(C)(=O)=O)CC(C)O1
InChIInChI=1S/C28H32ClN3O5S/c1-19-16-32(17-20(2)37-19)12-13-36-27-14-21(7-8-22(27)18-38(3,34)35)28(33)31-23-9-10-25(29)24(15-23)26-6-4-5-11-30-26/h4-11,14-15,19-20H,12-13,16-18H2,1-3H3,(H,31,33)
InChIKeyAAVBLHZRYDBKGL-UHFFFAOYSA-N
MW558.10 g/mol
LogP4.69
Rot. Bonds9

About N-(4-chloro-3-pyridin-2-ylphenyl)-3-[2-(2,6-dimethylmorpholin-4-yl)ethoxy]-4-(methylsulfonylmethyl)benzamide

N-(4-chloro-3-pyridin-2-ylphenyl)-3-[2-(2,6-dimethylmorpholin-4-yl)ethoxy]-4-(methylsulfonylmethyl)benzamide (PubChem CID 58614653) has the molecular formula C28H32ClN3O5S and a molecular weight of 558.10 g/mol. Its IUPAC name is N-(4-chloro-3-pyridin-2-ylphenyl)-3-[2-(2,6-dimethylmorpholin-4-yl)ethoxy]-4-(methylsulfonylmethyl)benzamide.

Molecular Properties

Compound NameN-(4-chloro-3-pyridin-2-ylphenyl)-3-[2-(2,6-dimethylmorpholin-4-yl)ethoxy]-4-(methylsulfonylmethyl)benzamide
PubChem CID58614653
Molecular FormulaC28H32ClN3O5S
Molecular Weight558.10 g/mol
Exact Mass557.18
IUPAC NameN-(4-chloro-3-pyridin-2-ylphenyl)-3-[2-(2,6-dimethylmorpholin-4-yl)ethoxy]-4-(methylsulfonylmethyl)benzamide
SMILESCC1CN(CCOc2cc(C(=O)Nc3ccc(Cl)c(-c4ccccn4)c3)ccc2CS(C)(=O)=O)CC(C)O1
InChIInChI=1S/C28H32ClN3O5S/c1-19-16-32(17-20(2)37-19)12-13-36-27-14-21(7-8-22(27)18-38(3,34)35)28(33)31-23-9-10-25(29)24(15-23)26-6-4-5-11-30-26/h4-11,14-15,19-20H,12-13,16-18H2,1-3H3,(H,31,33)
InChIKeyAAVBLHZRYDBKGL-UHFFFAOYSA-N
XLogP4.69
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.10
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-3-pyridin-2-ylphenyl)-3-[2-(2,6-dimethylmorpholin-4-yl)ethoxy]-4-(methylsulfonylmethyl)benzamide?
The IUPAC name of N-(4-chloro-3-pyridin-2-ylphenyl)-3-[2-(2,6-dimethylmorpholin-4-yl)ethoxy]-4-(methylsulfonylmethyl)benzamide (CID 58614653) is N-(4-chloro-3-pyridin-2-ylphenyl)-3-[2-(2,6-dimethylmorpholin-4-yl)ethoxy]-4-(methylsulfonylmethyl)benzamide.
What is the SMILES notation for N-(4-chloro-3-pyridin-2-ylphenyl)-3-[2-(2,6-dimethylmorpholin-4-yl)ethoxy]-4-(methylsulfonylmethyl)benzamide?
The canonical SMILES for N-(4-chloro-3-pyridin-2-ylphenyl)-3-[2-(2,6-dimethylmorpholin-4-yl)ethoxy]-4-(methylsulfonylmethyl)benzamide is CC1CN(CCOc2cc(C(=O)Nc3ccc(Cl)c(-c4ccccn4)c3)ccc2CS(C)(=O)=O)CC(C)O1.
What is the InChIKey of N-(4-chloro-3-pyridin-2-ylphenyl)-3-[2-(2,6-dimethylmorpholin-4-yl)ethoxy]-4-(methylsulfonylmethyl)benzamide?
The InChIKey is AAVBLHZRYDBKGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClN3O5S/c1-19-16-32(17-20(2)37-19)12-13-36-27-14-21(7-8-22(27)18-38(3,34)35)28(33)31-23-9-10-25(29)24(15-23)26-6-4-5-11-30-26/h4-11,14-15,19-20H,12-13,16-18H2,1-3H3,(H,31,33).
What are the key properties of N-(4-chloro-3-pyridin-2-ylphenyl)-3-[2-(2,6-dimethylmorpholin-4-yl)ethoxy]-4-(methylsulfonylmethyl)benzamide?
N-(4-chloro-3-pyridin-2-ylphenyl)-3-[2-(2,6-dimethylmorpholin-4-yl)ethoxy]-4-(methylsulfonylmethyl)benzamide has a molecular weight of 558.10 g/mol, XLogP of 4.69, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-3-pyridin-2-ylphenyl)-3-[2-(2,6-dimethylmorpholin-4-yl)ethoxy]-4-(methylsulfonylmethyl)benzamide is sourced from PubChem (CID 58614653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).