N-[4-(4-ethylpiperazin-1-yl)sulfonylphenyl]-4-methoxy-3-(oxolan-2-yloxy)-N-(pyridin-3-ylmethyl)aniline

C29H36N4O5S — CID 68952987

About N-[4-(4-ethylpiperazin-1-yl)sulfonylphenyl]-4-methoxy-3-(oxolan-2-yloxy)-N-(pyridin-3-ylmethyl)aniline

N-[4-(4-ethylpiperazin-1-yl)sulfonylphenyl]-4-methoxy-3-(oxolan-2-yloxy)-N-(pyridin-3-ylmethyl)aniline (PubChem CID 68952987) has the molecular formula C29H36N4O5S and a molecular weight of 552.70 g/mol. Its IUPAC name is N-[4-(4-ethylpiperazin-1-yl)sulfonylphenyl]-4-methoxy-3-(oxolan-2-yloxy)-N-(pyridin-3-ylmethyl)aniline.

Molecular Properties

• Compound Name: N-[4-(4-ethylpiperazin-1-yl)sulfonylphenyl]-4-methoxy-3-(oxolan-2-yloxy)-N-(pyridin-3-ylmethyl)aniline
• PubChem CID: 68952987
• Molecular Formula: C29H36N4O5S
• Molecular Weight: 552.70 g/mol
• Exact Mass: 552.24
• IUPAC Name: N-[4-(4-ethylpiperazin-1-yl)sulfonylphenyl]-4-methoxy-3-(oxolan-2-yloxy)-N-(pyridin-3-ylmethyl)aniline
• SMILES: CCN1CCN(S(=O)(=O)c2ccc(N(Cc3cccnc3)c3ccc(OC)c(OC4CCCO4)c3)cc2)CC1
• InChI: InChI=1S/C29H36N4O5S/c1-3-31-15-17-32(18-16-31)39(34,35)26-11-8-24(9-12-26)33(22-23-6-4-14-30-21-23)25-10-13-27(36-2)28(20-25)38-29-7-5-19-37-29/h4,6,8-14,20-21,29H,3,5,7,15-19,22H2,1-2H3
• InChIKey: NHNFQCWLODECFN-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 84.44 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.70
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-ethylpiperazin-1-yl)sulfonylphenyl]-4-methoxy-3-(oxolan-2-yloxy)-N-(pyridin-3-ylmethyl)aniline?

The IUPAC name of N-[4-(4-ethylpiperazin-1-yl)sulfonylphenyl]-4-methoxy-3-(oxolan-2-yloxy)-N-(pyridin-3-ylmethyl)aniline (CID 68952987) is N-[4-(4-ethylpiperazin-1-yl)sulfonylphenyl]-4-methoxy-3-(oxolan-2-yloxy)-N-(pyridin-3-ylmethyl)aniline.

What is the SMILES notation for N-[4-(4-ethylpiperazin-1-yl)sulfonylphenyl]-4-methoxy-3-(oxolan-2-yloxy)-N-(pyridin-3-ylmethyl)aniline?

The canonical SMILES for N-[4-(4-ethylpiperazin-1-yl)sulfonylphenyl]-4-methoxy-3-(oxolan-2-yloxy)-N-(pyridin-3-ylmethyl)aniline is CCN1CCN(S(=O)(=O)c2ccc(N(Cc3cccnc3)c3ccc(OC)c(OC4CCCO4)c3)cc2)CC1.

What is the InChIKey of N-[4-(4-ethylpiperazin-1-yl)sulfonylphenyl]-4-methoxy-3-(oxolan-2-yloxy)-N-(pyridin-3-ylmethyl)aniline?

The InChIKey is NHNFQCWLODECFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O5S/c1-3-31-15-17-32(18-16-31)39(34,35)26-11-8-24(9-12-26)33(22-23-6-4-14-30-21-23)25-10-13-27(36-2)28(20-25)38-29-7-5-19-37-29/h4,6,8-14,20-21,29H,3,5,7,15-19,22H2,1-2H3.

What are the key properties of N-[4-(4-ethylpiperazin-1-yl)sulfonylphenyl]-4-methoxy-3-(oxolan-2-yloxy)-N-(pyridin-3-ylmethyl)aniline?

N-[4-(4-ethylpiperazin-1-yl)sulfonylphenyl]-4-methoxy-3-(oxolan-2-yloxy)-N-(pyridin-3-ylmethyl)aniline has a molecular weight of 552.70 g/mol, XLogP of 4.27, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(4-ethylpiperazin-1-yl)sulfonylphenyl]-4-methoxy-3-(oxolan-2-yloxy)-N-(pyridin-3-ylmethyl)aniline is sourced from PubChem (CID 68952987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).