(6,7-dimethyl-2-oxochromen-4-yl)methyl 4-(2-cyanoethylsulfamoyl)benzoate

C22H20N2O6S — CID 30995688

IUPAC(6,7-dimethyl-2-oxochromen-4-yl)methyl 4-(2-cyanoethylsulfamoyl)benzoate
SMILESCc1cc2oc(=O)cc(COC(=O)c3ccc(S(=O)(=O)NCCC#N)cc3)c2cc1C
InChIInChI=1S/C22H20N2O6S/c1-14-10-19-17(12-21(25)30-20(19)11-15(14)2)13-29-22(26)16-4-6-18(7-5-16)31(27,28)24-9-3-8-23/h4-7,10-12,24H,3,9,13H2,1-2H3
InChIKeyNYVKVZNJHDUWCK-UHFFFAOYSA-N
MW440.48 g/mol
LogP2.96
Rot. Bonds7

About (6,7-dimethyl-2-oxochromen-4-yl)methyl 4-(2-cyanoethylsulfamoyl)benzoate

(6,7-dimethyl-2-oxochromen-4-yl)methyl 4-(2-cyanoethylsulfamoyl)benzoate (PubChem CID 30995688) has the molecular formula C22H20N2O6S and a molecular weight of 440.48 g/mol. Its IUPAC name is (6,7-dimethyl-2-oxochromen-4-yl)methyl 4-(2-cyanoethylsulfamoyl)benzoate.

Molecular Properties

Compound Name(6,7-dimethyl-2-oxochromen-4-yl)methyl 4-(2-cyanoethylsulfamoyl)benzoate
PubChem CID30995688
Molecular FormulaC22H20N2O6S
Molecular Weight440.48 g/mol
Exact Mass440.10
IUPAC Name(6,7-dimethyl-2-oxochromen-4-yl)methyl 4-(2-cyanoethylsulfamoyl)benzoate
SMILESCc1cc2oc(=O)cc(COC(=O)c3ccc(S(=O)(=O)NCCC#N)cc3)c2cc1C
InChIInChI=1S/C22H20N2O6S/c1-14-10-19-17(12-21(25)30-20(19)11-15(14)2)13-29-22(26)16-4-6-18(7-5-16)31(27,28)24-9-3-8-23/h4-7,10-12,24H,3,9,13H2,1-2H3
InChIKeyNYVKVZNJHDUWCK-UHFFFAOYSA-N
XLogP2.96
TPSA126.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.48
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 4-(2-cyanoethylsulfamoyl)benzoate
CID 55378936
(6,7-dimethyl-2-oxochromen-4-yl)methyl 4-[(2-cyanoacetyl)amino]benzoate
CID 7808287
(7-methyl-2-oxochromen-4-yl)methyl 4-[(4-methylphenyl)sulfamoyl]benzoate
CID 3662243
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 4-(phenylsulfamoyl)benzoate
CID 3977110
(7-methoxy-2-oxochromen-4-yl)methyl 4-(ethylsulfamoyl)benzoate
CID 7828090
(6,7-dimethyl-2-oxochromen-4-yl)methyl 4-methoxy-3-(propan-2-ylsulfamoyl)benzoate
CID 41121739
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3-[(4-methylphenyl)sulfonylamino]propanoate
CID 42969357
2-hydroxyethyl 4-(2-cyanoethylsulfamoyl)benzoate
CID 24530923
(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-[(3,4-dimethylphenyl)sulfonylamino]benzoate
CID 2464201
(6,7-dimethyl-2-oxochromen-4-yl)methyl 3-methylbenzoate
CID 7382063
(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 4-(oxolan-2-ylmethylsulfamoyl)benzoate
CID 42902801
(6,7-dimethyl-2-oxochromen-4-yl)methyl 4-amino-3-nitrobenzoate
CID 7891148

Frequently Asked Questions

What is the IUPAC name of (6,7-dimethyl-2-oxochromen-4-yl)methyl 4-(2-cyanoethylsulfamoyl)benzoate?
The IUPAC name of (6,7-dimethyl-2-oxochromen-4-yl)methyl 4-(2-cyanoethylsulfamoyl)benzoate (CID 30995688) is (6,7-dimethyl-2-oxochromen-4-yl)methyl 4-(2-cyanoethylsulfamoyl)benzoate.
What is the SMILES notation for (6,7-dimethyl-2-oxochromen-4-yl)methyl 4-(2-cyanoethylsulfamoyl)benzoate?
The canonical SMILES for (6,7-dimethyl-2-oxochromen-4-yl)methyl 4-(2-cyanoethylsulfamoyl)benzoate is Cc1cc2oc(=O)cc(COC(=O)c3ccc(S(=O)(=O)NCCC#N)cc3)c2cc1C.
What is the InChIKey of (6,7-dimethyl-2-oxochromen-4-yl)methyl 4-(2-cyanoethylsulfamoyl)benzoate?
The InChIKey is NYVKVZNJHDUWCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O6S/c1-14-10-19-17(12-21(25)30-20(19)11-15(14)2)13-29-22(26)16-4-6-18(7-5-16)31(27,28)24-9-3-8-23/h4-7,10-12,24H,3,9,13H2,1-2H3.
What are the key properties of (6,7-dimethyl-2-oxochromen-4-yl)methyl 4-(2-cyanoethylsulfamoyl)benzoate?
(6,7-dimethyl-2-oxochromen-4-yl)methyl 4-(2-cyanoethylsulfamoyl)benzoate has a molecular weight of 440.48 g/mol, XLogP of 2.96, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6,7-dimethyl-2-oxochromen-4-yl)methyl 4-(2-cyanoethylsulfamoyl)benzoate is sourced from PubChem (CID 30995688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).