(4,7-dimethyl-2-oxochromen-5-yl) 2-[(4-methylphenyl)sulfonylamino]-2-phenylacetate

C26H23NO6S — CID 3489508

IUPAC(4,7-dimethyl-2-oxochromen-5-yl) 2-[(4-methylphenyl)sulfonylamino]-2-phenylacetate
SMILESCc1ccc(S(=O)(=O)NC(C(=O)Oc2cc(C)cc3oc(=O)cc(C)c23)c2ccccc2)cc1
InChIInChI=1S/C26H23NO6S/c1-16-9-11-20(12-10-16)34(30,31)27-25(19-7-5-4-6-8-19)26(29)33-22-14-17(2)13-21-24(22)18(3)15-23(28)32-21/h4-15,25,27H,1-3H3
InChIKeyBAIDXACTOJCIDS-UHFFFAOYSA-N
MW477.54 g/mol
LogP4.34
Rot. Bonds6

About (4,7-dimethyl-2-oxochromen-5-yl) 2-[(4-methylphenyl)sulfonylamino]-2-phenylacetate

(4,7-dimethyl-2-oxochromen-5-yl) 2-[(4-methylphenyl)sulfonylamino]-2-phenylacetate (PubChem CID 3489508) has the molecular formula C26H23NO6S and a molecular weight of 477.54 g/mol. Its IUPAC name is (4,7-dimethyl-2-oxochromen-5-yl) 2-[(4-methylphenyl)sulfonylamino]-2-phenylacetate.

Molecular Properties

Compound Name(4,7-dimethyl-2-oxochromen-5-yl) 2-[(4-methylphenyl)sulfonylamino]-2-phenylacetate
PubChem CID3489508
Molecular FormulaC26H23NO6S
Molecular Weight477.54 g/mol
Exact Mass477.12
IUPAC Name(4,7-dimethyl-2-oxochromen-5-yl) 2-[(4-methylphenyl)sulfonylamino]-2-phenylacetate
SMILESCc1ccc(S(=O)(=O)NC(C(=O)Oc2cc(C)cc3oc(=O)cc(C)c23)c2ccccc2)cc1
InChIInChI=1S/C26H23NO6S/c1-16-9-11-20(12-10-16)34(30,31)27-25(19-7-5-4-6-8-19)26(29)33-22-14-17(2)13-21-24(22)18(3)15-23(28)32-21/h4-15,25,27H,1-3H3
InChIKeyBAIDXACTOJCIDS-UHFFFAOYSA-N
XLogP4.34
TPSA102.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.54
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4,7-dimethyl-2-oxochromen-5-yl) 2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
CID 4219957
(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl) 2-[(4-methylphenyl)sulfonylamino]-2-phenylacetate
CID 3730939
(2-oxochromen-7-yl) 2-[(4-methylphenyl)sulfonylamino]-2-phenylacetate
CID 3491650
(3,4,7-trimethyl-2-oxochromen-5-yl) 2-[(4-methylphenyl)sulfonylamino]butanoate
CID 3746309
ethyl (2R)-2-[(4-methylphenyl)sulfonylamino]-2-phenylacetate
CID 67891408
(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) (2R)-2-[(4-methylphenyl)sulfonylamino]-2-phenylacetate
CID 41029564
2-(4,7-dimethyl-2-oxochromen-5-yl)oxy-N-(2-phenylpropyl)acetamide
CID 4909677
(4,7-dimethyl-2-oxochromen-5-yl) (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 6568570
(8-methoxy-6-oxobenzo[c]chromen-3-yl) 2-[(4-methylphenyl)sulfonylamino]-2-phenylacetate
CID 3772416
(4,7-dimethyl-2-oxochromen-5-yl) 3-methyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 71950316
ethylsulfanyl 2-[(4-methylphenyl)sulfonylamino]-2-phenylacetate
CID 67587191
(6-chloro-2-oxo-4-phenylchromen-7-yl) (2R)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
CID 98130481

Frequently Asked Questions

What is the IUPAC name of (4,7-dimethyl-2-oxochromen-5-yl) 2-[(4-methylphenyl)sulfonylamino]-2-phenylacetate?
The IUPAC name of (4,7-dimethyl-2-oxochromen-5-yl) 2-[(4-methylphenyl)sulfonylamino]-2-phenylacetate (CID 3489508) is (4,7-dimethyl-2-oxochromen-5-yl) 2-[(4-methylphenyl)sulfonylamino]-2-phenylacetate.
What is the SMILES notation for (4,7-dimethyl-2-oxochromen-5-yl) 2-[(4-methylphenyl)sulfonylamino]-2-phenylacetate?
The canonical SMILES for (4,7-dimethyl-2-oxochromen-5-yl) 2-[(4-methylphenyl)sulfonylamino]-2-phenylacetate is Cc1ccc(S(=O)(=O)NC(C(=O)Oc2cc(C)cc3oc(=O)cc(C)c23)c2ccccc2)cc1.
What is the InChIKey of (4,7-dimethyl-2-oxochromen-5-yl) 2-[(4-methylphenyl)sulfonylamino]-2-phenylacetate?
The InChIKey is BAIDXACTOJCIDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23NO6S/c1-16-9-11-20(12-10-16)34(30,31)27-25(19-7-5-4-6-8-19)26(29)33-22-14-17(2)13-21-24(22)18(3)15-23(28)32-21/h4-15,25,27H,1-3H3.
What are the key properties of (4,7-dimethyl-2-oxochromen-5-yl) 2-[(4-methylphenyl)sulfonylamino]-2-phenylacetate?
(4,7-dimethyl-2-oxochromen-5-yl) 2-[(4-methylphenyl)sulfonylamino]-2-phenylacetate has a molecular weight of 477.54 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4,7-dimethyl-2-oxochromen-5-yl) 2-[(4-methylphenyl)sulfonylamino]-2-phenylacetate is sourced from PubChem (CID 3489508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).