(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-methyl-3-sulfamoylbenzoate

C20H19NO6S — CID 25434663

IUPAC(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-methyl-3-sulfamoylbenzoate
SMILESCc1ccc(C(=O)OCc2cc(=O)oc3c(C)c(C)ccc23)cc1S(N)(=O)=O
InChIInChI=1S/C20H19NO6S/c1-11-5-7-16-15(9-18(22)27-19(16)13(11)3)10-26-20(23)14-6-4-12(2)17(8-14)28(21,24)25/h4-9H,10H2,1-3H3,(H2,21,24,25)
InChIKeyRSFWPHULVZHKNU-UHFFFAOYSA-N
MW401.44 g/mol
LogP2.72
Rot. Bonds4

About (7,8-dimethyl-2-oxochromen-4-yl)methyl 4-methyl-3-sulfamoylbenzoate

(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-methyl-3-sulfamoylbenzoate (PubChem CID 25434663) has the molecular formula C20H19NO6S and a molecular weight of 401.44 g/mol. Its IUPAC name is (7,8-dimethyl-2-oxochromen-4-yl)methyl 4-methyl-3-sulfamoylbenzoate.

Molecular Properties

Compound Name(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-methyl-3-sulfamoylbenzoate
PubChem CID25434663
Molecular FormulaC20H19NO6S
Molecular Weight401.44 g/mol
Exact Mass401.09
IUPAC Name(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-methyl-3-sulfamoylbenzoate
SMILESCc1ccc(C(=O)OCc2cc(=O)oc3c(C)c(C)ccc23)cc1S(N)(=O)=O
InChIInChI=1S/C20H19NO6S/c1-11-5-7-16-15(9-18(22)27-19(16)13(11)3)10-26-20(23)14-6-4-12(2)17(8-14)28(21,24)25/h4-9H,10H2,1-3H3,(H2,21,24,25)
InChIKeyRSFWPHULVZHKNU-UHFFFAOYSA-N
XLogP2.72
TPSA116.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 52.72
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 4-methylsulfonylbenzoate
CID 7744728
(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-cyanobenzoate
CID 4017961
(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-[(3,4-dimethylphenyl)sulfonylamino]benzoate
CID 2464201
(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-(diethylamino)benzoate
CID 3880003
(7,8-dimethyl-2-oxochromen-4-yl)methyl 3-(trifluoromethyl)benzoate
CID 4653160
(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-methyl-5-methylsulfonylbenzoate
CID 7849531
(7,8-dimethyl-2-oxochromen-4-yl)methyl 9,10,10-trioxothioxanthene-3-carboxylate
CID 3299798
(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-chloroquinoline-6-carboxylate
CID 55730152
(7,8-dimethyl-2-oxochromen-4-yl)methyl 3-[(4-fluorophenyl)sulfamoyl]benzoate
CID 4519876
(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-chloro-5-methylsulfonylbenzoate
CID 2502829
(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-[(4-chlorophenyl)sulfanylmethyl]benzoate
CID 3441264
(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 3315105

Frequently Asked Questions

What is the IUPAC name of (7,8-dimethyl-2-oxochromen-4-yl)methyl 4-methyl-3-sulfamoylbenzoate?
The IUPAC name of (7,8-dimethyl-2-oxochromen-4-yl)methyl 4-methyl-3-sulfamoylbenzoate (CID 25434663) is (7,8-dimethyl-2-oxochromen-4-yl)methyl 4-methyl-3-sulfamoylbenzoate.
What is the SMILES notation for (7,8-dimethyl-2-oxochromen-4-yl)methyl 4-methyl-3-sulfamoylbenzoate?
The canonical SMILES for (7,8-dimethyl-2-oxochromen-4-yl)methyl 4-methyl-3-sulfamoylbenzoate is Cc1ccc(C(=O)OCc2cc(=O)oc3c(C)c(C)ccc23)cc1S(N)(=O)=O.
What is the InChIKey of (7,8-dimethyl-2-oxochromen-4-yl)methyl 4-methyl-3-sulfamoylbenzoate?
The InChIKey is RSFWPHULVZHKNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO6S/c1-11-5-7-16-15(9-18(22)27-19(16)13(11)3)10-26-20(23)14-6-4-12(2)17(8-14)28(21,24)25/h4-9H,10H2,1-3H3,(H2,21,24,25).
What are the key properties of (7,8-dimethyl-2-oxochromen-4-yl)methyl 4-methyl-3-sulfamoylbenzoate?
(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-methyl-3-sulfamoylbenzoate has a molecular weight of 401.44 g/mol, XLogP of 2.72, 4 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-methyl-3-sulfamoylbenzoate is sourced from PubChem (CID 25434663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).