2-[2-[6-[(E)-[amino(phenyl)methylidene]amino]sulfonyl-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl]ethoxy]acetic acid

C24H30N2O6S — CID 22000910

About 2-[2-[6-[(E)-[amino(phenyl)methylidene]amino]sulfonyl-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl]ethoxy]acetic acid

2-[2-[6-[(E)-[amino(phenyl)methylidene]amino]sulfonyl-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl]ethoxy]acetic acid (PubChem CID 22000910) has the molecular formula C24H30N2O6S and a molecular weight of 474.58 g/mol. Its IUPAC name is 2-[2-[6-[(E)-[amino(phenyl)methylidene]amino]sulfonyl-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl]ethoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[6-[(E)-[amino(phenyl)methylidene]amino]sulfonyl-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl]ethoxy]acetic acid
• PubChem CID: 22000910
• Molecular Formula: C24H30N2O6S
• Molecular Weight: 474.58 g/mol
• Exact Mass: 474.18
• IUPAC Name: 2-[2-[6-[(E)-[amino(phenyl)methylidene]amino]sulfonyl-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl]ethoxy]acetic acid
• SMILES: Cc1c(C)c(S(=O)(=O)/N=C(/N)c2ccccc2)c(C)c2c1OC(C)(CCOCC(=O)O)CC2
• InChI: InChI=1S/C24H30N2O6S/c1-15-16(2)22(33(29,30)26-23(25)18-8-6-5-7-9-18)17(3)19-10-11-24(4,32-21(15)19)12-13-31-14-20(27)28/h5-9H,10-14H2,1-4H3,(H2,25,26)(H,27,28)
• InChIKey: XXVVKFYYNQUWKQ-UHFFFAOYSA-N
• XLogP: 3.28
• TPSA: 128.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.58
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[6-[(E)-[amino(phenyl)methylidene]amino]sulfonyl-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl]ethoxy]acetic acid?

The IUPAC name of 2-[2-[6-[(E)-[amino(phenyl)methylidene]amino]sulfonyl-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl]ethoxy]acetic acid (CID 22000910) is 2-[2-[6-[(E)-[amino(phenyl)methylidene]amino]sulfonyl-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl]ethoxy]acetic acid.

What is the SMILES notation for 2-[2-[6-[(E)-[amino(phenyl)methylidene]amino]sulfonyl-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl]ethoxy]acetic acid?

The canonical SMILES for 2-[2-[6-[(E)-[amino(phenyl)methylidene]amino]sulfonyl-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl]ethoxy]acetic acid is Cc1c(C)c(S(=O)(=O)/N=C(/N)c2ccccc2)c(C)c2c1OC(C)(CCOCC(=O)O)CC2.

What is the InChIKey of 2-[2-[6-[(E)-[amino(phenyl)methylidene]amino]sulfonyl-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl]ethoxy]acetic acid?

The InChIKey is XXVVKFYYNQUWKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O6S/c1-15-16(2)22(33(29,30)26-23(25)18-8-6-5-7-9-18)17(3)19-10-11-24(4,32-21(15)19)12-13-31-14-20(27)28/h5-9H,10-14H2,1-4H3,(H2,25,26)(H,27,28).

What are the key properties of 2-[2-[6-[(E)-[amino(phenyl)methylidene]amino]sulfonyl-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl]ethoxy]acetic acid?

2-[2-[6-[(E)-[amino(phenyl)methylidene]amino]sulfonyl-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl]ethoxy]acetic acid has a molecular weight of 474.58 g/mol, XLogP of 3.28, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[6-[(E)-[amino(phenyl)methylidene]amino]sulfonyl-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl]ethoxy]acetic acid is sourced from PubChem (CID 22000910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).