(7-methoxy-2-oxochromen-4-yl)methyl 5-(tert-butylsulfamoyl)-2-methylbenzoate

C23H25NO7S — CID 71904931

IUPAC(7-methoxy-2-oxochromen-4-yl)methyl 5-(tert-butylsulfamoyl)-2-methylbenzoate
SMILESCOc1ccc2c(COC(=O)c3cc(S(=O)(=O)NC(C)(C)C)ccc3C)cc(=O)oc2c1
InChIInChI=1S/C23H25NO7S/c1-14-6-8-17(32(27,28)24-23(2,3)4)12-19(14)22(26)30-13-15-10-21(25)31-20-11-16(29-5)7-9-18(15)20/h6-12,24H,13H2,1-5H3
InChIKeyIPYXJTHGZRKWEV-UHFFFAOYSA-N
MW459.52 g/mol
LogP3.54
Rot. Bonds6

About (7-methoxy-2-oxochromen-4-yl)methyl 5-(tert-butylsulfamoyl)-2-methylbenzoate

(7-methoxy-2-oxochromen-4-yl)methyl 5-(tert-butylsulfamoyl)-2-methylbenzoate (PubChem CID 71904931) has the molecular formula C23H25NO7S and a molecular weight of 459.52 g/mol. Its IUPAC name is (7-methoxy-2-oxochromen-4-yl)methyl 5-(tert-butylsulfamoyl)-2-methylbenzoate.

Molecular Properties

Compound Name(7-methoxy-2-oxochromen-4-yl)methyl 5-(tert-butylsulfamoyl)-2-methylbenzoate
PubChem CID71904931
Molecular FormulaC23H25NO7S
Molecular Weight459.52 g/mol
Exact Mass459.14
IUPAC Name(7-methoxy-2-oxochromen-4-yl)methyl 5-(tert-butylsulfamoyl)-2-methylbenzoate
SMILESCOc1ccc2c(COC(=O)c3cc(S(=O)(=O)NC(C)(C)C)ccc3C)cc(=O)oc2c1
InChIInChI=1S/C23H25NO7S/c1-14-6-8-17(32(27,28)24-23(2,3)4)12-19(14)22(26)30-13-15-10-21(25)31-20-11-16(29-5)7-9-18(15)20/h6-12,24H,13H2,1-5H3
InChIKeyIPYXJTHGZRKWEV-UHFFFAOYSA-N
XLogP3.54
TPSA111.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.52
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(7-methoxy-2-oxochromen-4-yl)methyl 4-(ethylsulfamoyl)benzoate
CID 7828090
(7-methoxy-2-oxochromen-4-yl)methyl 2,4-dimethylbenzoate
CID 7796060
(7-methoxy-2-oxochromen-4-yl)methyl 3-(benzylsulfamoyl)benzoate
CID 3535835
(7-methyl-2-oxochromen-4-yl)methyl 2,5-dimethylbenzoate
CID 2629840
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-methyl-5-methylsulfonylbenzoate
CID 55311981
(7-methoxy-2-oxochromen-4-yl)methyl 2-iodobenzoate
CID 3876899
(7-methoxy-2-oxochromen-4-yl)methyl 2-methylpropanoate
CID 7782409
(7-methoxy-2-oxochromen-4-yl)methyl 4-[2-(methanesulfonamido)ethyl]benzoate
CID 27614104
(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-methyl-5-methylsulfonylbenzoate
CID 7849531
2-O-[(7-methoxy-2-oxochromen-4-yl)methyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7557792
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2,5-dimethoxybenzoate
CID 7561182
(7-methoxy-2-oxochromen-4-yl)methyl 2-phenoxybenzoate
CID 5205854

Frequently Asked Questions

What is the IUPAC name of (7-methoxy-2-oxochromen-4-yl)methyl 5-(tert-butylsulfamoyl)-2-methylbenzoate?
The IUPAC name of (7-methoxy-2-oxochromen-4-yl)methyl 5-(tert-butylsulfamoyl)-2-methylbenzoate (CID 71904931) is (7-methoxy-2-oxochromen-4-yl)methyl 5-(tert-butylsulfamoyl)-2-methylbenzoate.
What is the SMILES notation for (7-methoxy-2-oxochromen-4-yl)methyl 5-(tert-butylsulfamoyl)-2-methylbenzoate?
The canonical SMILES for (7-methoxy-2-oxochromen-4-yl)methyl 5-(tert-butylsulfamoyl)-2-methylbenzoate is COc1ccc2c(COC(=O)c3cc(S(=O)(=O)NC(C)(C)C)ccc3C)cc(=O)oc2c1.
What is the InChIKey of (7-methoxy-2-oxochromen-4-yl)methyl 5-(tert-butylsulfamoyl)-2-methylbenzoate?
The InChIKey is IPYXJTHGZRKWEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO7S/c1-14-6-8-17(32(27,28)24-23(2,3)4)12-19(14)22(26)30-13-15-10-21(25)31-20-11-16(29-5)7-9-18(15)20/h6-12,24H,13H2,1-5H3.
What are the key properties of (7-methoxy-2-oxochromen-4-yl)methyl 5-(tert-butylsulfamoyl)-2-methylbenzoate?
(7-methoxy-2-oxochromen-4-yl)methyl 5-(tert-butylsulfamoyl)-2-methylbenzoate has a molecular weight of 459.52 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methoxy-2-oxochromen-4-yl)methyl 5-(tert-butylsulfamoyl)-2-methylbenzoate is sourced from PubChem (CID 71904931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).