(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-[(3,4-dimethylphenyl)sulfonylamino]benzoate

C27H25NO6S — CID 2464201

IUPAC(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-[(3,4-dimethylphenyl)sulfonylamino]benzoate
SMILESCc1ccc(S(=O)(=O)Nc2ccc(C(=O)OCc3cc(=O)oc4c(C)c(C)ccc34)cc2)cc1C
InChIInChI=1S/C27H25NO6S/c1-16-5-11-23(13-18(16)3)35(31,32)28-22-9-7-20(8-10-22)27(30)33-15-21-14-25(29)34-26-19(4)17(2)6-12-24(21)26/h5-14,28H,15H2,1-4H3
InChIKeyQFMAZUSQYALDIV-UHFFFAOYSA-N
MW491.57 g/mol
LogP5.18
Rot. Bonds6

About (7,8-dimethyl-2-oxochromen-4-yl)methyl 4-[(3,4-dimethylphenyl)sulfonylamino]benzoate

(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-[(3,4-dimethylphenyl)sulfonylamino]benzoate (PubChem CID 2464201) has the molecular formula C27H25NO6S and a molecular weight of 491.57 g/mol. Its IUPAC name is (7,8-dimethyl-2-oxochromen-4-yl)methyl 4-[(3,4-dimethylphenyl)sulfonylamino]benzoate.

Molecular Properties

Compound Name(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-[(3,4-dimethylphenyl)sulfonylamino]benzoate
PubChem CID2464201
Molecular FormulaC27H25NO6S
Molecular Weight491.57 g/mol
Exact Mass491.14
IUPAC Name(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-[(3,4-dimethylphenyl)sulfonylamino]benzoate
SMILESCc1ccc(S(=O)(=O)Nc2ccc(C(=O)OCc3cc(=O)oc4c(C)c(C)ccc34)cc2)cc1C
InChIInChI=1S/C27H25NO6S/c1-16-5-11-23(13-18(16)3)35(31,32)28-22-9-7-20(8-10-22)27(30)33-15-21-14-25(29)34-26-19(4)17(2)6-12-24(21)26/h5-14,28H,15H2,1-4H3
InChIKeyQFMAZUSQYALDIV-UHFFFAOYSA-N
XLogP5.18
TPSA102.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.57
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(7,8-dimethyl-2-oxochromen-4-yl)methyl 3-[(4-fluorophenyl)sulfamoyl]benzoate
CID 4519876
(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-methyl-3-sulfamoylbenzoate
CID 25434663
(7-methyl-2-oxochromen-4-yl)methyl 4-[(4-methylphenyl)sulfamoyl]benzoate
CID 3662243
(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-(furan-2-ylmethylsulfamoyl)benzoate
CID 3890109
(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-cyanobenzoate
CID 4017961
(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-(diethylamino)benzoate
CID 3880003
(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-chloro-5-methylsulfonylbenzoate
CID 2502829
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 4-(phenylsulfamoyl)benzoate
CID 3977110
(7,8-dimethyl-2-oxochromen-4-yl)methyl 3-(trifluoromethyl)benzoate
CID 4653160
(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-methyl-5-piperidin-1-ylsulfonylbenzoate
CID 5109449
(7,8-dimethyl-2-oxochromen-4-yl)methyl 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 55307726
(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-[(4-chlorophenyl)sulfanylmethyl]benzoate
CID 3441264

Frequently Asked Questions

What is the IUPAC name of (7,8-dimethyl-2-oxochromen-4-yl)methyl 4-[(3,4-dimethylphenyl)sulfonylamino]benzoate?
The IUPAC name of (7,8-dimethyl-2-oxochromen-4-yl)methyl 4-[(3,4-dimethylphenyl)sulfonylamino]benzoate (CID 2464201) is (7,8-dimethyl-2-oxochromen-4-yl)methyl 4-[(3,4-dimethylphenyl)sulfonylamino]benzoate.
What is the SMILES notation for (7,8-dimethyl-2-oxochromen-4-yl)methyl 4-[(3,4-dimethylphenyl)sulfonylamino]benzoate?
The canonical SMILES for (7,8-dimethyl-2-oxochromen-4-yl)methyl 4-[(3,4-dimethylphenyl)sulfonylamino]benzoate is Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)OCc3cc(=O)oc4c(C)c(C)ccc34)cc2)cc1C.
What is the InChIKey of (7,8-dimethyl-2-oxochromen-4-yl)methyl 4-[(3,4-dimethylphenyl)sulfonylamino]benzoate?
The InChIKey is QFMAZUSQYALDIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO6S/c1-16-5-11-23(13-18(16)3)35(31,32)28-22-9-7-20(8-10-22)27(30)33-15-21-14-25(29)34-26-19(4)17(2)6-12-24(21)26/h5-14,28H,15H2,1-4H3.
What are the key properties of (7,8-dimethyl-2-oxochromen-4-yl)methyl 4-[(3,4-dimethylphenyl)sulfonylamino]benzoate?
(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-[(3,4-dimethylphenyl)sulfonylamino]benzoate has a molecular weight of 491.57 g/mol, XLogP of 5.18, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7,8-dimethyl-2-oxochromen-4-yl)methyl 4-[(3,4-dimethylphenyl)sulfonylamino]benzoate is sourced from PubChem (CID 2464201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).