N-[4-[4-(3-ethoxyphenyl)piperazine-1-carbonyl]phenyl]-2-(methylideneamino)-3-[(Z)-prop-1-enyl]benzenesulfonamide

C29H32N4O4S — CID 170073955

About N-[4-[4-(3-ethoxyphenyl)piperazine-1-carbonyl]phenyl]-2-(methylideneamino)-3-[(Z)-prop-1-enyl]benzenesulfonamide

N-[4-[4-(3-ethoxyphenyl)piperazine-1-carbonyl]phenyl]-2-(methylideneamino)-3-[(Z)-prop-1-enyl]benzenesulfonamide (PubChem CID 170073955) has the molecular formula C29H32N4O4S and a molecular weight of 532.67 g/mol. Its IUPAC name is N-[4-[4-(3-ethoxyphenyl)piperazine-1-carbonyl]phenyl]-2-(methylideneamino)-3-[(Z)-prop-1-enyl]benzenesulfonamide.

Molecular Properties

• Compound Name: N-[4-[4-(3-ethoxyphenyl)piperazine-1-carbonyl]phenyl]-2-(methylideneamino)-3-[(Z)-prop-1-enyl]benzenesulfonamide
• PubChem CID: 170073955
• Molecular Formula: C29H32N4O4S
• Molecular Weight: 532.67 g/mol
• Exact Mass: 532.21
• IUPAC Name: N-[4-[4-(3-ethoxyphenyl)piperazine-1-carbonyl]phenyl]-2-(methylideneamino)-3-[(Z)-prop-1-enyl]benzenesulfonamide
• SMILES: C=Nc1c(/C=C\C)cccc1S(=O)(=O)Nc1ccc(C(=O)N2CCN(c3cccc(OCC)c3)CC2)cc1
• InChI: InChI=1S/C29H32N4O4S/c1-4-8-22-9-6-12-27(28(22)30-3)38(35,36)31-24-15-13-23(14-16-24)29(34)33-19-17-32(18-20-33)25-10-7-11-26(21-25)37-5-2/h4,6-16,21,31H,3,5,17-20H2,1-2H3/b8-4-
• InChIKey: GZYXJODEYYSOML-YWEYNIOJSA-N
• XLogP: 5.21
• TPSA: 91.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.67
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(3-ethoxyphenyl)piperazine-1-carbonyl]phenyl]-2-(methylideneamino)-3-[(Z)-prop-1-enyl]benzenesulfonamide?

The IUPAC name of N-[4-[4-(3-ethoxyphenyl)piperazine-1-carbonyl]phenyl]-2-(methylideneamino)-3-[(Z)-prop-1-enyl]benzenesulfonamide (CID 170073955) is N-[4-[4-(3-ethoxyphenyl)piperazine-1-carbonyl]phenyl]-2-(methylideneamino)-3-[(Z)-prop-1-enyl]benzenesulfonamide.

What is the SMILES notation for N-[4-[4-(3-ethoxyphenyl)piperazine-1-carbonyl]phenyl]-2-(methylideneamino)-3-[(Z)-prop-1-enyl]benzenesulfonamide?

The canonical SMILES for N-[4-[4-(3-ethoxyphenyl)piperazine-1-carbonyl]phenyl]-2-(methylideneamino)-3-[(Z)-prop-1-enyl]benzenesulfonamide is C=Nc1c(/C=C\C)cccc1S(=O)(=O)Nc1ccc(C(=O)N2CCN(c3cccc(OCC)c3)CC2)cc1.

What is the InChIKey of N-[4-[4-(3-ethoxyphenyl)piperazine-1-carbonyl]phenyl]-2-(methylideneamino)-3-[(Z)-prop-1-enyl]benzenesulfonamide?

The InChIKey is GZYXJODEYYSOML-YWEYNIOJSA-N. The full InChI is InChI=1S/C29H32N4O4S/c1-4-8-22-9-6-12-27(28(22)30-3)38(35,36)31-24-15-13-23(14-16-24)29(34)33-19-17-32(18-20-33)25-10-7-11-26(21-25)37-5-2/h4,6-16,21,31H,3,5,17-20H2,1-2H3/b8-4-.

What are the key properties of N-[4-[4-(3-ethoxyphenyl)piperazine-1-carbonyl]phenyl]-2-(methylideneamino)-3-[(Z)-prop-1-enyl]benzenesulfonamide?

N-[4-[4-(3-ethoxyphenyl)piperazine-1-carbonyl]phenyl]-2-(methylideneamino)-3-[(Z)-prop-1-enyl]benzenesulfonamide has a molecular weight of 532.67 g/mol, XLogP of 5.21, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-(3-ethoxyphenyl)piperazine-1-carbonyl]phenyl]-2-(methylideneamino)-3-[(Z)-prop-1-enyl]benzenesulfonamide is sourced from PubChem (CID 170073955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).