N,N-diethyl-4-[(E)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoyl]piperazine-1-sulfonamide

C23H30N4O4S — CID 55616048

About N,N-diethyl-4-[(E)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoyl]piperazine-1-sulfonamide

N,N-diethyl-4-[(E)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoyl]piperazine-1-sulfonamide (PubChem CID 55616048) has the molecular formula C23H30N4O4S and a molecular weight of 458.58 g/mol. Its IUPAC name is N,N-diethyl-4-[(E)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoyl]piperazine-1-sulfonamide.

Molecular Properties

• Compound Name: N,N-diethyl-4-[(E)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoyl]piperazine-1-sulfonamide
• PubChem CID: 55616048
• Molecular Formula: C23H30N4O4S
• Molecular Weight: 458.58 g/mol
• Exact Mass: 458.20
• IUPAC Name: N,N-diethyl-4-[(E)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoyl]piperazine-1-sulfonamide
• SMILES: CCN(CC)S(=O)(=O)N1CCN(C(=O)/C=C/c2ccc(OCc3ccccn3)cc2)CC1
• InChI: InChI=1S/C23H30N4O4S/c1-3-26(4-2)32(29,30)27-17-15-25(16-18-27)23(28)13-10-20-8-11-22(12-9-20)31-19-21-7-5-6-14-24-21/h5-14H,3-4,15-19H2,1-2H3/b13-10+
• InChIKey: PDMSQBVRBCQKPF-JLHYYAGUSA-N
• XLogP: 2.40
• TPSA: 83.05 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.58
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[(E)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoyl]piperazine-1-sulfonamide?

The IUPAC name of N,N-diethyl-4-[(E)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoyl]piperazine-1-sulfonamide (CID 55616048) is N,N-diethyl-4-[(E)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoyl]piperazine-1-sulfonamide.

What is the SMILES notation for N,N-diethyl-4-[(E)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoyl]piperazine-1-sulfonamide?

The canonical SMILES for N,N-diethyl-4-[(E)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoyl]piperazine-1-sulfonamide is CCN(CC)S(=O)(=O)N1CCN(C(=O)/C=C/c2ccc(OCc3ccccn3)cc2)CC1.

What is the InChIKey of N,N-diethyl-4-[(E)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoyl]piperazine-1-sulfonamide?

The InChIKey is PDMSQBVRBCQKPF-JLHYYAGUSA-N. The full InChI is InChI=1S/C23H30N4O4S/c1-3-26(4-2)32(29,30)27-17-15-25(16-18-27)23(28)13-10-20-8-11-22(12-9-20)31-19-21-7-5-6-14-24-21/h5-14H,3-4,15-19H2,1-2H3/b13-10+.

What are the key properties of N,N-diethyl-4-[(E)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoyl]piperazine-1-sulfonamide?

N,N-diethyl-4-[(E)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoyl]piperazine-1-sulfonamide has a molecular weight of 458.58 g/mol, XLogP of 2.40, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-diethyl-4-[(E)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoyl]piperazine-1-sulfonamide is sourced from PubChem (CID 55616048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).