3-[2-(4-acetylpiperazin-1-yl)ethoxy]-N-(4-chloro-3-pyridin-2-ylphenyl)-4-(methylsulfonylmethyl)benzamide

C28H31ClN4O5S — CID 58614845

IUPAC3-[2-(4-acetylpiperazin-1-yl)ethoxy]-N-(4-chloro-3-pyridin-2-ylphenyl)-4-(methylsulfonylmethyl)benzamide
SMILESCC(=O)N1CCN(CCOc2cc(C(=O)Nc3ccc(Cl)c(-c4ccccn4)c3)ccc2CS(C)(=O)=O)CC1
InChIInChI=1S/C28H31ClN4O5S/c1-20(34)33-13-11-32(12-14-33)15-16-38-27-17-21(6-7-22(27)19-39(2,36)37)28(35)31-23-8-9-25(29)24(18-23)26-5-3-4-10-30-26/h3-10,17-18H,11-16,19H2,1-2H3,(H,31,35)
InChIKeyAWUOQTOKHQJSMU-UHFFFAOYSA-N
MW571.10 g/mol
LogP3.74
Rot. Bonds9

About 3-[2-(4-acetylpiperazin-1-yl)ethoxy]-N-(4-chloro-3-pyridin-2-ylphenyl)-4-(methylsulfonylmethyl)benzamide

3-[2-(4-acetylpiperazin-1-yl)ethoxy]-N-(4-chloro-3-pyridin-2-ylphenyl)-4-(methylsulfonylmethyl)benzamide (PubChem CID 58614845) has the molecular formula C28H31ClN4O5S and a molecular weight of 571.10 g/mol. Its IUPAC name is 3-[2-(4-acetylpiperazin-1-yl)ethoxy]-N-(4-chloro-3-pyridin-2-ylphenyl)-4-(methylsulfonylmethyl)benzamide.

Molecular Properties

Compound Name3-[2-(4-acetylpiperazin-1-yl)ethoxy]-N-(4-chloro-3-pyridin-2-ylphenyl)-4-(methylsulfonylmethyl)benzamide
PubChem CID58614845
Molecular FormulaC28H31ClN4O5S
Molecular Weight571.10 g/mol
Exact Mass570.17
IUPAC Name3-[2-(4-acetylpiperazin-1-yl)ethoxy]-N-(4-chloro-3-pyridin-2-ylphenyl)-4-(methylsulfonylmethyl)benzamide
SMILESCC(=O)N1CCN(CCOc2cc(C(=O)Nc3ccc(Cl)c(-c4ccccn4)c3)ccc2CS(C)(=O)=O)CC1
InChIInChI=1S/C28H31ClN4O5S/c1-20(34)33-13-11-32(12-14-33)15-16-38-27-17-21(6-7-22(27)19-39(2,36)37)28(35)31-23-8-9-25(29)24(18-23)26-5-3-4-10-30-26/h3-10,17-18H,11-16,19H2,1-2H3,(H,31,35)
InChIKeyAWUOQTOKHQJSMU-UHFFFAOYSA-N
XLogP3.74
TPSA108.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.10
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-acetylpiperazin-1-yl)ethoxy]-N-(4-chloro-3-pyridin-2-ylphenyl)-4-(methylsulfonylmethyl)benzamide?
The IUPAC name of 3-[2-(4-acetylpiperazin-1-yl)ethoxy]-N-(4-chloro-3-pyridin-2-ylphenyl)-4-(methylsulfonylmethyl)benzamide (CID 58614845) is 3-[2-(4-acetylpiperazin-1-yl)ethoxy]-N-(4-chloro-3-pyridin-2-ylphenyl)-4-(methylsulfonylmethyl)benzamide.
What is the SMILES notation for 3-[2-(4-acetylpiperazin-1-yl)ethoxy]-N-(4-chloro-3-pyridin-2-ylphenyl)-4-(methylsulfonylmethyl)benzamide?
The canonical SMILES for 3-[2-(4-acetylpiperazin-1-yl)ethoxy]-N-(4-chloro-3-pyridin-2-ylphenyl)-4-(methylsulfonylmethyl)benzamide is CC(=O)N1CCN(CCOc2cc(C(=O)Nc3ccc(Cl)c(-c4ccccn4)c3)ccc2CS(C)(=O)=O)CC1.
What is the InChIKey of 3-[2-(4-acetylpiperazin-1-yl)ethoxy]-N-(4-chloro-3-pyridin-2-ylphenyl)-4-(methylsulfonylmethyl)benzamide?
The InChIKey is AWUOQTOKHQJSMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN4O5S/c1-20(34)33-13-11-32(12-14-33)15-16-38-27-17-21(6-7-22(27)19-39(2,36)37)28(35)31-23-8-9-25(29)24(18-23)26-5-3-4-10-30-26/h3-10,17-18H,11-16,19H2,1-2H3,(H,31,35).
What are the key properties of 3-[2-(4-acetylpiperazin-1-yl)ethoxy]-N-(4-chloro-3-pyridin-2-ylphenyl)-4-(methylsulfonylmethyl)benzamide?
3-[2-(4-acetylpiperazin-1-yl)ethoxy]-N-(4-chloro-3-pyridin-2-ylphenyl)-4-(methylsulfonylmethyl)benzamide has a molecular weight of 571.10 g/mol, XLogP of 3.74, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-acetylpiperazin-1-yl)ethoxy]-N-(4-chloro-3-pyridin-2-ylphenyl)-4-(methylsulfonylmethyl)benzamide is sourced from PubChem (CID 58614845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).