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

C25H32N2O6S — CID 22000898

IUPACmethyl 2-[2-[6-[(E)-[amino(phenyl)methylidene]amino]sulfonyl-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl]ethoxy]acetate
SMILESCOC(=O)COCCC1(C)CCc2c(C)c(S(=O)(=O)/N=C(/N)c3ccccc3)c(C)c(C)c2O1
InChIInChI=1S/C25H32N2O6S/c1-16-17(2)23(34(29,30)27-24(26)19-9-7-6-8-10-19)18(3)20-11-12-25(4,33-22(16)20)13-14-32-15-21(28)31-5/h6-10H,11-15H2,1-5H3,(H2,26,27)
InChIKeyDQPIARQKRCYGSR-UHFFFAOYSA-N
MW488.61 g/mol
LogP3.37
Rot. Bonds8

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

methyl 2-[2-[6-[(E)-[amino(phenyl)methylidene]amino]sulfonyl-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl]ethoxy]acetate (PubChem CID 22000898) has the molecular formula C25H32N2O6S and a molecular weight of 488.61 g/mol. Its IUPAC name is methyl 2-[2-[6-[(E)-[amino(phenyl)methylidene]amino]sulfonyl-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl]ethoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[6-[(E)-[amino(phenyl)methylidene]amino]sulfonyl-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl]ethoxy]acetate
PubChem CID22000898
Molecular FormulaC25H32N2O6S
Molecular Weight488.61 g/mol
Exact Mass488.20
IUPAC Namemethyl 2-[2-[6-[(E)-[amino(phenyl)methylidene]amino]sulfonyl-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl]ethoxy]acetate
SMILESCOC(=O)COCCC1(C)CCc2c(C)c(S(=O)(=O)/N=C(/N)c3ccccc3)c(C)c(C)c2O1
InChIInChI=1S/C25H32N2O6S/c1-16-17(2)23(34(29,30)27-24(26)19-9-7-6-8-10-19)18(3)20-11-12-25(4,33-22(16)20)13-14-32-15-21(28)31-5/h6-10H,11-15H2,1-5H3,(H2,26,27)
InChIKeyDQPIARQKRCYGSR-UHFFFAOYSA-N
XLogP3.37
TPSA117.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.61
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[6-[(E)-[amino(phenyl)methylidene]amino]sulfonyl-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl]ethoxy]acetate?
The IUPAC name of methyl 2-[2-[6-[(E)-[amino(phenyl)methylidene]amino]sulfonyl-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl]ethoxy]acetate (CID 22000898) is methyl 2-[2-[6-[(E)-[amino(phenyl)methylidene]amino]sulfonyl-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl]ethoxy]acetate.
What is the SMILES notation for methyl 2-[2-[6-[(E)-[amino(phenyl)methylidene]amino]sulfonyl-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl]ethoxy]acetate?
The canonical SMILES for methyl 2-[2-[6-[(E)-[amino(phenyl)methylidene]amino]sulfonyl-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl]ethoxy]acetate is COC(=O)COCCC1(C)CCc2c(C)c(S(=O)(=O)/N=C(/N)c3ccccc3)c(C)c(C)c2O1.
What is the InChIKey of methyl 2-[2-[6-[(E)-[amino(phenyl)methylidene]amino]sulfonyl-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl]ethoxy]acetate?
The InChIKey is DQPIARQKRCYGSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O6S/c1-16-17(2)23(34(29,30)27-24(26)19-9-7-6-8-10-19)18(3)20-11-12-25(4,33-22(16)20)13-14-32-15-21(28)31-5/h6-10H,11-15H2,1-5H3,(H2,26,27).
What are the key properties of methyl 2-[2-[6-[(E)-[amino(phenyl)methylidene]amino]sulfonyl-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl]ethoxy]acetate?
methyl 2-[2-[6-[(E)-[amino(phenyl)methylidene]amino]sulfonyl-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl]ethoxy]acetate has a molecular weight of 488.61 g/mol, XLogP of 3.37, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[6-[(E)-[amino(phenyl)methylidene]amino]sulfonyl-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl]ethoxy]acetate is sourced from PubChem (CID 22000898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).