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

C30H34N4O4S — CID 134404643

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

N-[4-[4-[(4-ethoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]-2-(methylideneamino)-3-[(Z)-prop-1-enyl]benzenesulfonamide (PubChem CID 134404643) has the molecular formula C30H34N4O4S and a molecular weight of 546.69 g/mol. Its IUPAC name is N-[4-[4-[(4-ethoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]-2-(methylideneamino)-3-[(Z)-prop-1-enyl]benzenesulfonamide.

Molecular Properties

• Compound Name: N-[4-[4-[(4-ethoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]-2-(methylideneamino)-3-[(Z)-prop-1-enyl]benzenesulfonamide
• PubChem CID: 134404643
• Molecular Formula: C30H34N4O4S
• Molecular Weight: 546.69 g/mol
• Exact Mass: 546.23
• IUPAC Name: N-[4-[4-[(4-ethoxyphenyl)methyl]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(Cc3ccc(OCC)cc3)CC2)cc1
• InChI: InChI=1S/C30H34N4O4S/c1-4-7-24-8-6-9-28(29(24)31-3)39(36,37)32-26-14-12-25(13-15-26)30(35)34-20-18-33(19-21-34)22-23-10-16-27(17-11-23)38-5-2/h4,6-17,32H,3,5,18-22H2,1-2H3/b7-4-
• InChIKey: AUQLXWQKDMYYRF-DAXSKMNVSA-N
• XLogP: 5.21
• TPSA: 91.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.69
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-[(4-ethoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]-2-(methylideneamino)-3-[(Z)-prop-1-enyl]benzenesulfonamide?

The IUPAC name of N-[4-[4-[(4-ethoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]-2-(methylideneamino)-3-[(Z)-prop-1-enyl]benzenesulfonamide (CID 134404643) is N-[4-[4-[(4-ethoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]-2-(methylideneamino)-3-[(Z)-prop-1-enyl]benzenesulfonamide.

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

The canonical SMILES for N-[4-[4-[(4-ethoxyphenyl)methyl]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(Cc3ccc(OCC)cc3)CC2)cc1.

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

The InChIKey is AUQLXWQKDMYYRF-DAXSKMNVSA-N. The full InChI is InChI=1S/C30H34N4O4S/c1-4-7-24-8-6-9-28(29(24)31-3)39(36,37)32-26-14-12-25(13-15-26)30(35)34-20-18-33(19-21-34)22-23-10-16-27(17-11-23)38-5-2/h4,6-17,32H,3,5,18-22H2,1-2H3/b7-4-.

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

N-[4-[4-[(4-ethoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]-2-(methylideneamino)-3-[(Z)-prop-1-enyl]benzenesulfonamide has a molecular weight of 546.69 g/mol, XLogP of 5.21, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[(4-ethoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]-2-(methylideneamino)-3-[(Z)-prop-1-enyl]benzenesulfonamide is sourced from PubChem (CID 134404643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).