(8-methoxy-6-oxobenzo[c]chromen-3-yl) 2-[(4-methylphenyl)sulfonylamino]-2-phenylacetate

C29H23NO7S — CID 3772416

IUPAC(8-methoxy-6-oxobenzo[c]chromen-3-yl) 2-[(4-methylphenyl)sulfonylamino]-2-phenylacetate
SMILESCOc1ccc2c(c1)c(=O)oc1cc(OC(=O)C(NS(=O)(=O)c3ccc(C)cc3)c3ccccc3)ccc12
InChIInChI=1S/C29H23NO7S/c1-18-8-12-22(13-9-18)38(33,34)30-27(19-6-4-3-5-7-19)29(32)36-21-11-15-24-23-14-10-20(35-2)16-25(23)28(31)37-26(24)17-21/h3-17,27,30H,1-2H3
InChIKeyXCVYYALJYGXCAE-UHFFFAOYSA-N
MW529.57 g/mol
LogP4.89
Rot. Bonds7

About (8-methoxy-6-oxobenzo[c]chromen-3-yl) 2-[(4-methylphenyl)sulfonylamino]-2-phenylacetate

(8-methoxy-6-oxobenzo[c]chromen-3-yl) 2-[(4-methylphenyl)sulfonylamino]-2-phenylacetate (PubChem CID 3772416) has the molecular formula C29H23NO7S and a molecular weight of 529.57 g/mol. Its IUPAC name is (8-methoxy-6-oxobenzo[c]chromen-3-yl) 2-[(4-methylphenyl)sulfonylamino]-2-phenylacetate.

Molecular Properties

Compound Name(8-methoxy-6-oxobenzo[c]chromen-3-yl) 2-[(4-methylphenyl)sulfonylamino]-2-phenylacetate
PubChem CID3772416
Molecular FormulaC29H23NO7S
Molecular Weight529.57 g/mol
Exact Mass529.12
IUPAC Name(8-methoxy-6-oxobenzo[c]chromen-3-yl) 2-[(4-methylphenyl)sulfonylamino]-2-phenylacetate
SMILESCOc1ccc2c(c1)c(=O)oc1cc(OC(=O)C(NS(=O)(=O)c3ccc(C)cc3)c3ccccc3)ccc12
InChIInChI=1S/C29H23NO7S/c1-18-8-12-22(13-9-18)38(33,34)30-27(19-6-4-3-5-7-19)29(32)36-21-11-15-24-23-14-10-20(35-2)16-25(23)28(31)37-26(24)17-21/h3-17,27,30H,1-2H3
InChIKeyXCVYYALJYGXCAE-UHFFFAOYSA-N
XLogP4.89
TPSA111.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.57
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

(6-oxobenzo[c]chromen-3-yl) (2S)-2-[(4-methylphenyl)sulfonylamino]butanoate
CID 2043452
(2-oxochromen-7-yl) 2-[(4-methylphenyl)sulfonylamino]-2-phenylacetate
CID 3491650
(6-oxobenzo[c]chromen-3-yl) 2-[(4-methylphenyl)sulfonylamino]hexanoate
CID 3774053
(3,4-dimethyl-2-oxochromen-7-yl) 2-[(4-methylphenyl)sulfonylamino]butanoate
CID 3521828
(6-oxobenzo[c]chromen-3-yl) 3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 3825894
(2-oxo-4-phenylchromen-7-yl) 2-[(4-methylphenyl)sulfonylamino]butanoate
CID 3695513
(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl) 2-[(4-methylphenyl)sulfonylamino]-2-phenylacetate
CID 3730939
(4,7-dimethyl-2-oxochromen-5-yl) 2-[(4-methylphenyl)sulfonylamino]-2-phenylacetate
CID 3489508
ethyl (2R)-2-[(4-methylphenyl)sulfonylamino]-2-phenylacetate
CID 67891408
(2-oxo-4-phenylchromen-7-yl) 3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate
CID 3562535
(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) (2R)-2-[(4-methylphenyl)sulfonylamino]-2-phenylacetate
CID 41029564
methyl (2R)-2-(6-oxobenzo[c]chromen-3-yl)oxy-2-phenylacetate
CID 7345331

Frequently Asked Questions

What is the IUPAC name of (8-methoxy-6-oxobenzo[c]chromen-3-yl) 2-[(4-methylphenyl)sulfonylamino]-2-phenylacetate?
The IUPAC name of (8-methoxy-6-oxobenzo[c]chromen-3-yl) 2-[(4-methylphenyl)sulfonylamino]-2-phenylacetate (CID 3772416) is (8-methoxy-6-oxobenzo[c]chromen-3-yl) 2-[(4-methylphenyl)sulfonylamino]-2-phenylacetate.
What is the SMILES notation for (8-methoxy-6-oxobenzo[c]chromen-3-yl) 2-[(4-methylphenyl)sulfonylamino]-2-phenylacetate?
The canonical SMILES for (8-methoxy-6-oxobenzo[c]chromen-3-yl) 2-[(4-methylphenyl)sulfonylamino]-2-phenylacetate is COc1ccc2c(c1)c(=O)oc1cc(OC(=O)C(NS(=O)(=O)c3ccc(C)cc3)c3ccccc3)ccc12.
What is the InChIKey of (8-methoxy-6-oxobenzo[c]chromen-3-yl) 2-[(4-methylphenyl)sulfonylamino]-2-phenylacetate?
The InChIKey is XCVYYALJYGXCAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23NO7S/c1-18-8-12-22(13-9-18)38(33,34)30-27(19-6-4-3-5-7-19)29(32)36-21-11-15-24-23-14-10-20(35-2)16-25(23)28(31)37-26(24)17-21/h3-17,27,30H,1-2H3.
What are the key properties of (8-methoxy-6-oxobenzo[c]chromen-3-yl) 2-[(4-methylphenyl)sulfonylamino]-2-phenylacetate?
(8-methoxy-6-oxobenzo[c]chromen-3-yl) 2-[(4-methylphenyl)sulfonylamino]-2-phenylacetate has a molecular weight of 529.57 g/mol, XLogP of 4.89, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (8-methoxy-6-oxobenzo[c]chromen-3-yl) 2-[(4-methylphenyl)sulfonylamino]-2-phenylacetate is sourced from PubChem (CID 3772416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).