(2Z,4E)-1-[4-[4-(6-acetyl-5-amino-2-oxo-1H-pyrazin-3-yl)-2-ethylpiperazin-1-yl]piperidin-1-yl]-5-chloro-N,2-dimethylhepta-2,4,6-triene-3-sulfonamide;ethane

C28H46ClN7O4S — CID 143280639

About (2Z,4E)-1-[4-[4-(6-acetyl-5-amino-2-oxo-1H-pyrazin-3-yl)-2-ethylpiperazin-1-yl]piperidin-1-yl]-5-chloro-N,2-dimethylhepta-2,4,6-triene-3-sulfonamide;ethane

(2Z,4E)-1-[4-[4-(6-acetyl-5-amino-2-oxo-1H-pyrazin-3-yl)-2-ethylpiperazin-1-yl]piperidin-1-yl]-5-chloro-N,2-dimethylhepta-2,4,6-triene-3-sulfonamide;ethane (PubChem CID 143280639) has the molecular formula C28H46ClN7O4S and a molecular weight of 612.24 g/mol. Its IUPAC name is (2Z,4E)-1-[4-[4-(6-acetyl-5-amino-2-oxo-1H-pyrazin-3-yl)-2-ethylpiperazin-1-yl]piperidin-1-yl]-5-chloro-N,2-dimethylhepta-2,4,6-triene-3-sulfonamide;ethane.

Molecular Properties

• Compound Name: (2Z,4E)-1-[4-[4-(6-acetyl-5-amino-2-oxo-1H-pyrazin-3-yl)-2-ethylpiperazin-1-yl]piperidin-1-yl]-5-chloro-N,2-dimethylhepta-2,4,6-triene-3-sulfonamide;ethane
• PubChem CID: 143280639
• Molecular Formula: C28H46ClN7O4S
• Molecular Weight: 612.24 g/mol
• Exact Mass: 611.30
• IUPAC Name: (2Z,4E)-1-[4-[4-(6-acetyl-5-amino-2-oxo-1H-pyrazin-3-yl)-2-ethylpiperazin-1-yl]piperidin-1-yl]-5-chloro-N,2-dimethylhepta-2,4,6-triene-3-sulfonamide;ethane
• SMILES: C=C/C(Cl)=C\C(=C(/C)CN1CCC(N2CCN(c3nc(N)c(C(C)=O)[nH]c3=O)CC2CC)CC1)S(=O)(=O)NC.CC
• InChI: InChI=1S/C26H40ClN7O4S.C2H6/c1-6-19(27)14-22(39(37,38)29-5)17(3)15-32-10-8-21(9-11-32)34-13-12-33(16-20(34)7-2)25-26(36)30-23(18(4)35)24(28)31-25;1-2/h6,14,20-21,29H,1,7-13,15-16H2,2-5H3,(H2,28,31)(H,30,36);1-2H3/b19-14+,22-17-
• InChIKey: NTVVWJMHAADXCB-LTUIJNFGSA-N
• XLogP: 3.08
• TPSA: 144.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.24
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2Z,4E)-1-[4-[4-(6-acetyl-5-amino-2-oxo-1H-pyrazin-3-yl)-2-ethylpiperazin-1-yl]piperidin-1-yl]-5-chloro-N,2-dimethylhepta-2,4,6-triene-3-sulfonamide;ethane?

The IUPAC name of (2Z,4E)-1-[4-[4-(6-acetyl-5-amino-2-oxo-1H-pyrazin-3-yl)-2-ethylpiperazin-1-yl]piperidin-1-yl]-5-chloro-N,2-dimethylhepta-2,4,6-triene-3-sulfonamide;ethane (CID 143280639) is (2Z,4E)-1-[4-[4-(6-acetyl-5-amino-2-oxo-1H-pyrazin-3-yl)-2-ethylpiperazin-1-yl]piperidin-1-yl]-5-chloro-N,2-dimethylhepta-2,4,6-triene-3-sulfonamide;ethane.

What is the SMILES notation for (2Z,4E)-1-[4-[4-(6-acetyl-5-amino-2-oxo-1H-pyrazin-3-yl)-2-ethylpiperazin-1-yl]piperidin-1-yl]-5-chloro-N,2-dimethylhepta-2,4,6-triene-3-sulfonamide;ethane?

The canonical SMILES for (2Z,4E)-1-[4-[4-(6-acetyl-5-amino-2-oxo-1H-pyrazin-3-yl)-2-ethylpiperazin-1-yl]piperidin-1-yl]-5-chloro-N,2-dimethylhepta-2,4,6-triene-3-sulfonamide;ethane is C=C/C(Cl)=C\C(=C(/C)CN1CCC(N2CCN(c3nc(N)c(C(C)=O)[nH]c3=O)CC2CC)CC1)S(=O)(=O)NC.CC.

What is the InChIKey of (2Z,4E)-1-[4-[4-(6-acetyl-5-amino-2-oxo-1H-pyrazin-3-yl)-2-ethylpiperazin-1-yl]piperidin-1-yl]-5-chloro-N,2-dimethylhepta-2,4,6-triene-3-sulfonamide;ethane?

The InChIKey is NTVVWJMHAADXCB-LTUIJNFGSA-N. The full InChI is InChI=1S/C26H40ClN7O4S.C2H6/c1-6-19(27)14-22(39(37,38)29-5)17(3)15-32-10-8-21(9-11-32)34-13-12-33(16-20(34)7-2)25-26(36)30-23(18(4)35)24(28)31-25;1-2/h6,14,20-21,29H,1,7-13,15-16H2,2-5H3,(H2,28,31)(H,30,36);1-2H3/b19-14+,22-17-;.

What are the key properties of (2Z,4E)-1-[4-[4-(6-acetyl-5-amino-2-oxo-1H-pyrazin-3-yl)-2-ethylpiperazin-1-yl]piperidin-1-yl]-5-chloro-N,2-dimethylhepta-2,4,6-triene-3-sulfonamide;ethane?

(2Z,4E)-1-[4-[4-(6-acetyl-5-amino-2-oxo-1H-pyrazin-3-yl)-2-ethylpiperazin-1-yl]piperidin-1-yl]-5-chloro-N,2-dimethylhepta-2,4,6-triene-3-sulfonamide;ethane has a molecular weight of 612.24 g/mol, XLogP of 3.08, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z,4E)-1-[4-[4-(6-acetyl-5-amino-2-oxo-1H-pyrazin-3-yl)-2-ethylpiperazin-1-yl]piperidin-1-yl]-5-chloro-N,2-dimethylhepta-2,4,6-triene-3-sulfonamide;ethane is sourced from PubChem (CID 143280639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).