ethyl 2-[6-[(E)-[amino(phenyl)methylidene]amino]sulfonyl-2,5-dimethyl-3,4,7,8,9,10-hexahydrobenzo[h]chromen-2-yl]acetate

C26H32N2O5S — CID 22000923

IUPACethyl 2-[6-[(E)-[amino(phenyl)methylidene]amino]sulfonyl-2,5-dimethyl-3,4,7,8,9,10-hexahydrobenzo[h]chromen-2-yl]acetate
SMILESCCOC(=O)CC1(C)CCc2c(C)c(S(=O)(=O)/N=C(/N)c3ccccc3)c3c(c2O1)CCCC3
InChIInChI=1S/C26H32N2O5S/c1-4-32-22(29)16-26(3)15-14-19-17(2)24(21-13-9-8-12-20(21)23(19)33-26)34(30,31)28-25(27)18-10-6-5-7-11-18/h5-7,10-11H,4,8-9,12-16H2,1-3H3,(H2,27,28)
InChIKeyUZUNYUZXOISLLJ-UHFFFAOYSA-N
MW484.62 g/mol
LogP4.00
Rot. Bonds6

About ethyl 2-[6-[(E)-[amino(phenyl)methylidene]amino]sulfonyl-2,5-dimethyl-3,4,7,8,9,10-hexahydrobenzo[h]chromen-2-yl]acetate

ethyl 2-[6-[(E)-[amino(phenyl)methylidene]amino]sulfonyl-2,5-dimethyl-3,4,7,8,9,10-hexahydrobenzo[h]chromen-2-yl]acetate (PubChem CID 22000923) has the molecular formula C26H32N2O5S and a molecular weight of 484.62 g/mol. Its IUPAC name is ethyl 2-[6-[(E)-[amino(phenyl)methylidene]amino]sulfonyl-2,5-dimethyl-3,4,7,8,9,10-hexahydrobenzo[h]chromen-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-[(E)-[amino(phenyl)methylidene]amino]sulfonyl-2,5-dimethyl-3,4,7,8,9,10-hexahydrobenzo[h]chromen-2-yl]acetate
PubChem CID22000923
Molecular FormulaC26H32N2O5S
Molecular Weight484.62 g/mol
Exact Mass484.20
IUPAC Nameethyl 2-[6-[(E)-[amino(phenyl)methylidene]amino]sulfonyl-2,5-dimethyl-3,4,7,8,9,10-hexahydrobenzo[h]chromen-2-yl]acetate
SMILESCCOC(=O)CC1(C)CCc2c(C)c(S(=O)(=O)/N=C(/N)c3ccccc3)c3c(c2O1)CCCC3
InChIInChI=1S/C26H32N2O5S/c1-4-32-22(29)16-26(3)15-14-19-17(2)24(21-13-9-8-12-20(21)23(19)33-26)34(30,31)28-25(27)18-10-6-5-7-11-18/h5-7,10-11H,4,8-9,12-16H2,1-3H3,(H2,27,28)
InChIKeyUZUNYUZXOISLLJ-UHFFFAOYSA-N
XLogP4.00
TPSA108.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.62
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 ethyl 2-[6-[(E)-[amino(phenyl)methylidene]amino]sulfonyl-2,5-dimethyl-3,4,7,8,9,10-hexahydrobenzo[h]chromen-2-yl]acetate?
The IUPAC name of ethyl 2-[6-[(E)-[amino(phenyl)methylidene]amino]sulfonyl-2,5-dimethyl-3,4,7,8,9,10-hexahydrobenzo[h]chromen-2-yl]acetate (CID 22000923) is ethyl 2-[6-[(E)-[amino(phenyl)methylidene]amino]sulfonyl-2,5-dimethyl-3,4,7,8,9,10-hexahydrobenzo[h]chromen-2-yl]acetate.
What is the SMILES notation for ethyl 2-[6-[(E)-[amino(phenyl)methylidene]amino]sulfonyl-2,5-dimethyl-3,4,7,8,9,10-hexahydrobenzo[h]chromen-2-yl]acetate?
The canonical SMILES for ethyl 2-[6-[(E)-[amino(phenyl)methylidene]amino]sulfonyl-2,5-dimethyl-3,4,7,8,9,10-hexahydrobenzo[h]chromen-2-yl]acetate is CCOC(=O)CC1(C)CCc2c(C)c(S(=O)(=O)/N=C(/N)c3ccccc3)c3c(c2O1)CCCC3.
What is the InChIKey of ethyl 2-[6-[(E)-[amino(phenyl)methylidene]amino]sulfonyl-2,5-dimethyl-3,4,7,8,9,10-hexahydrobenzo[h]chromen-2-yl]acetate?
The InChIKey is UZUNYUZXOISLLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O5S/c1-4-32-22(29)16-26(3)15-14-19-17(2)24(21-13-9-8-12-20(21)23(19)33-26)34(30,31)28-25(27)18-10-6-5-7-11-18/h5-7,10-11H,4,8-9,12-16H2,1-3H3,(H2,27,28).
What are the key properties of ethyl 2-[6-[(E)-[amino(phenyl)methylidene]amino]sulfonyl-2,5-dimethyl-3,4,7,8,9,10-hexahydrobenzo[h]chromen-2-yl]acetate?
ethyl 2-[6-[(E)-[amino(phenyl)methylidene]amino]sulfonyl-2,5-dimethyl-3,4,7,8,9,10-hexahydrobenzo[h]chromen-2-yl]acetate has a molecular weight of 484.62 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-[(E)-[amino(phenyl)methylidene]amino]sulfonyl-2,5-dimethyl-3,4,7,8,9,10-hexahydrobenzo[h]chromen-2-yl]acetate is sourced from PubChem (CID 22000923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).