(Z)-3-[[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]-3-pyridinyl]amino]-1-(4-methylpiperazin-1-yl)prop-2-en-1-one

C26H34N4O7S — CID 126519288

About (Z)-3-[[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]-3-pyridinyl]amino]-1-(4-methylpiperazin-1-yl)prop-2-en-1-one

(Z)-3-[[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]-3-pyridinyl]amino]-1-(4-methylpiperazin-1-yl)prop-2-en-1-one (PubChem CID 126519288) has the molecular formula C26H34N4O7S and a molecular weight of 546.65 g/mol. Its IUPAC name is (Z)-3-[[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]-3-pyridinyl]amino]-1-(4-methylpiperazin-1-yl)prop-2-en-1-one.

Molecular Properties

• Compound Name: (Z)-3-[[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]-3-pyridinyl]amino]-1-(4-methylpiperazin-1-yl)prop-2-en-1-one
• PubChem CID: 126519288
• Molecular Formula: C26H34N4O7S
• Molecular Weight: 546.65 g/mol
• Exact Mass: 546.21
• IUPAC Name: (Z)-3-[[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]-3-pyridinyl]amino]-1-(4-methylpiperazin-1-yl)prop-2-en-1-one
• SMILES: COc1cc(OC)c(/C=C/S(=O)(=O)Cc2cnc(OC)c(N/C=C\C(=O)N3CCN(C)CC3)c2)c(OC)c1
• InChI: InChI=1S/C26H34N4O7S/c1-29-9-11-30(12-10-29)25(31)6-8-27-22-14-19(17-28-26(22)37-5)18-38(32,33)13-7-21-23(35-3)15-20(34-2)16-24(21)36-4/h6-8,13-17,27H,9-12,18H2,1-5H3/b8-6-,13-7+
• InChIKey: VSBXPVZJISBYID-WNDPTYLVSA-N
• XLogP: 2.40
• TPSA: 119.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.65
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]-3-pyridinyl]amino]-1-(4-methylpiperazin-1-yl)prop-2-en-1-one?

The IUPAC name of (Z)-3-[[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]-3-pyridinyl]amino]-1-(4-methylpiperazin-1-yl)prop-2-en-1-one (CID 126519288) is (Z)-3-[[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]-3-pyridinyl]amino]-1-(4-methylpiperazin-1-yl)prop-2-en-1-one.

What is the SMILES notation for (Z)-3-[[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]-3-pyridinyl]amino]-1-(4-methylpiperazin-1-yl)prop-2-en-1-one?

The canonical SMILES for (Z)-3-[[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]-3-pyridinyl]amino]-1-(4-methylpiperazin-1-yl)prop-2-en-1-one is COc1cc(OC)c(/C=C/S(=O)(=O)Cc2cnc(OC)c(N/C=C\C(=O)N3CCN(C)CC3)c2)c(OC)c1.

What is the InChIKey of (Z)-3-[[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]-3-pyridinyl]amino]-1-(4-methylpiperazin-1-yl)prop-2-en-1-one?

The InChIKey is VSBXPVZJISBYID-WNDPTYLVSA-N. The full InChI is InChI=1S/C26H34N4O7S/c1-29-9-11-30(12-10-29)25(31)6-8-27-22-14-19(17-28-26(22)37-5)18-38(32,33)13-7-21-23(35-3)15-20(34-2)16-24(21)36-4/h6-8,13-17,27H,9-12,18H2,1-5H3/b8-6-,13-7+.

What are the key properties of (Z)-3-[[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]-3-pyridinyl]amino]-1-(4-methylpiperazin-1-yl)prop-2-en-1-one?

(Z)-3-[[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]-3-pyridinyl]amino]-1-(4-methylpiperazin-1-yl)prop-2-en-1-one has a molecular weight of 546.65 g/mol, XLogP of 2.40, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]-3-pyridinyl]amino]-1-(4-methylpiperazin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 126519288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).