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 |
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| PubChem CID | 134404643 |
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| Molecular Formula | C30H34N4O4S |
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| Molecular Weight | 546.69 g/mol |
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| Exact Mass | 546.23 |
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| IUPAC Name | N-[4-[4-[(4-ethoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]-2-(methylideneamino)-3-[(Z)-prop-1-enyl]benzenesulfonamide |
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| SMILES | C=Nc1c(/C=C\C)cccc1S(=O)(=O)Nc1ccc(C(=O)N2CCN(Cc3ccc(OCC)cc3)CC2)cc1 |
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| 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- |
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| InChIKey | AUQLXWQKDMYYRF-DAXSKMNVSA-N |
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| XLogP | 5.21 |
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| TPSA | 91.31 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| 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'} |
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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).