(3-oxobenzo[f]chromen-1-yl)methyl 5-(cyclopropylsulfamoyl)-2-methylbenzoate

C25H21NO6S — CID 46679378

IUPAC(3-oxobenzo[f]chromen-1-yl)methyl 5-(cyclopropylsulfamoyl)-2-methylbenzoate
SMILESCc1ccc(S(=O)(=O)NC2CC2)cc1C(=O)OCc1cc(=O)oc2ccc3ccccc3c12
InChIInChI=1S/C25H21NO6S/c1-15-6-10-19(33(29,30)26-18-8-9-18)13-21(15)25(28)31-14-17-12-23(27)32-22-11-7-16-4-2-3-5-20(16)24(17)22/h2-7,10-13,18,26H,8-9,14H2,1H3
InChIKeyXNMUYGCXCZZDJC-UHFFFAOYSA-N
MW463.51 g/mol
LogP4.05
Rot. Bonds6

About (3-oxobenzo[f]chromen-1-yl)methyl 5-(cyclopropylsulfamoyl)-2-methylbenzoate

(3-oxobenzo[f]chromen-1-yl)methyl 5-(cyclopropylsulfamoyl)-2-methylbenzoate (PubChem CID 46679378) has the molecular formula C25H21NO6S and a molecular weight of 463.51 g/mol. Its IUPAC name is (3-oxobenzo[f]chromen-1-yl)methyl 5-(cyclopropylsulfamoyl)-2-methylbenzoate.

Molecular Properties

Compound Name(3-oxobenzo[f]chromen-1-yl)methyl 5-(cyclopropylsulfamoyl)-2-methylbenzoate
PubChem CID46679378
Molecular FormulaC25H21NO6S
Molecular Weight463.51 g/mol
Exact Mass463.11
IUPAC Name(3-oxobenzo[f]chromen-1-yl)methyl 5-(cyclopropylsulfamoyl)-2-methylbenzoate
SMILESCc1ccc(S(=O)(=O)NC2CC2)cc1C(=O)OCc1cc(=O)oc2ccc3ccccc3c12
InChIInChI=1S/C25H21NO6S/c1-15-6-10-19(33(29,30)26-18-8-9-18)13-21(15)25(28)31-14-17-12-23(27)32-22-11-7-16-4-2-3-5-20(16)24(17)22/h2-7,10-13,18,26H,8-9,14H2,1H3
InChIKeyXNMUYGCXCZZDJC-UHFFFAOYSA-N
XLogP4.05
TPSA102.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.51
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

(3-oxobenzo[f]chromen-1-yl)methyl 2-methyl-5-piperidin-1-ylsulfonylbenzoate
CID 3503609
benzyl 5-(cyclopropylsulfamoyl)-2-methylbenzoate
CID 46679142
(3-oxobenzo[f]chromen-1-yl)methyl 3-[(4-methylphenyl)sulfonylamino]propanoate
CID 2602511
(3-oxobenzo[f]chromen-1-yl)methyl 4-methylbenzoate
CID 2628394
(4-chlorophenyl)methyl 5-(cyclopropylsulfamoyl)-2-methylbenzoate
CID 55490032
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 5-(cyclopropylsulfamoyl)-2-methylbenzoate
CID 55489449
(3-oxobenzo[f]chromen-1-yl)methyl 4-piperidin-1-ylsulfonylbenzoate
CID 2116758
(3-oxobenzo[f]chromen-1-yl)methyl 3-methylsulfonylbenzoate
CID 2528551
(3-oxobenzo[f]chromen-1-yl)methyl 4-ethylbenzoate
CID 4985700
(3-oxobenzo[f]chromen-1-yl)methyl 4-acetamidobenzoate
CID 4802726
cyclohexylmethyl 5-(cyclopropylsulfamoyl)-2-methylbenzoate
CID 46679136
[2-oxo-2-(3-phenylpropylamino)ethyl] 5-(cyclopropylsulfamoyl)-2-methylbenzoate
CID 46603077

Frequently Asked Questions

What is the IUPAC name of (3-oxobenzo[f]chromen-1-yl)methyl 5-(cyclopropylsulfamoyl)-2-methylbenzoate?
The IUPAC name of (3-oxobenzo[f]chromen-1-yl)methyl 5-(cyclopropylsulfamoyl)-2-methylbenzoate (CID 46679378) is (3-oxobenzo[f]chromen-1-yl)methyl 5-(cyclopropylsulfamoyl)-2-methylbenzoate.
What is the SMILES notation for (3-oxobenzo[f]chromen-1-yl)methyl 5-(cyclopropylsulfamoyl)-2-methylbenzoate?
The canonical SMILES for (3-oxobenzo[f]chromen-1-yl)methyl 5-(cyclopropylsulfamoyl)-2-methylbenzoate is Cc1ccc(S(=O)(=O)NC2CC2)cc1C(=O)OCc1cc(=O)oc2ccc3ccccc3c12.
What is the InChIKey of (3-oxobenzo[f]chromen-1-yl)methyl 5-(cyclopropylsulfamoyl)-2-methylbenzoate?
The InChIKey is XNMUYGCXCZZDJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21NO6S/c1-15-6-10-19(33(29,30)26-18-8-9-18)13-21(15)25(28)31-14-17-12-23(27)32-22-11-7-16-4-2-3-5-20(16)24(17)22/h2-7,10-13,18,26H,8-9,14H2,1H3.
What are the key properties of (3-oxobenzo[f]chromen-1-yl)methyl 5-(cyclopropylsulfamoyl)-2-methylbenzoate?
(3-oxobenzo[f]chromen-1-yl)methyl 5-(cyclopropylsulfamoyl)-2-methylbenzoate has a molecular weight of 463.51 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-oxobenzo[f]chromen-1-yl)methyl 5-(cyclopropylsulfamoyl)-2-methylbenzoate is sourced from PubChem (CID 46679378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).