oxan-2-ylmethyl 4-methyl-3-sulfamoylbenzoate

C14H19NO5S — CID 60730484

IUPACoxan-2-ylmethyl 4-methyl-3-sulfamoylbenzoate
SMILESCc1ccc(C(=O)OCC2CCCCO2)cc1S(N)(=O)=O
InChIInChI=1S/C14H19NO5S/c1-10-5-6-11(8-13(10)21(15,17)18)14(16)20-9-12-4-2-3-7-19-12/h5-6,8,12H,2-4,7,9H2,1H3,(H2,15,17,18)
InChIKeyHFEYMQGVWXMJIO-UHFFFAOYSA-N
MW313.37 g/mol
LogP1.37
Rot. Bonds4

About oxan-2-ylmethyl 4-methyl-3-sulfamoylbenzoate

oxan-2-ylmethyl 4-methyl-3-sulfamoylbenzoate (PubChem CID 60730484) has the molecular formula C14H19NO5S and a molecular weight of 313.37 g/mol. Its IUPAC name is oxan-2-ylmethyl 4-methyl-3-sulfamoylbenzoate.

Molecular Properties

Compound Nameoxan-2-ylmethyl 4-methyl-3-sulfamoylbenzoate
PubChem CID60730484
Molecular FormulaC14H19NO5S
Molecular Weight313.37 g/mol
Exact Mass313.10
IUPAC Nameoxan-2-ylmethyl 4-methyl-3-sulfamoylbenzoate
SMILESCc1ccc(C(=O)OCC2CCCCO2)cc1S(N)(=O)=O
InChIInChI=1S/C14H19NO5S/c1-10-5-6-11(8-13(10)21(15,17)18)14(16)20-9-12-4-2-3-7-19-12/h5-6,8,12H,2-4,7,9H2,1H3,(H2,15,17,18)
InChIKeyHFEYMQGVWXMJIO-UHFFFAOYSA-N
XLogP1.37
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.37
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-oxolan-2-yl]methyl 4-chloro-3-sulfamoylbenzoate
CID 39902965
oxan-2-ylmethyl 3-amino-4-methylbenzoate
CID 60730857
oxolan-2-ylmethyl 3-chloro-4-methyl-5-sulfamoylbenzoate
CID 65379651
oxolan-2-ylmethyl 4-chloro-3-(methylsulfamoyl)benzoate
CID 42915424
oxan-2-ylmethyl 4-amino-3-methoxybenzoate
CID 104783910
[(2S)-oxan-2-yl]methyl 3-(methylsulfonylmethyl)benzoate
CID 94871804
oxan-2-ylmethyl 3-amino-4-fluorobenzoate
CID 61279862
oxolan-2-ylmethyl 5-sulfamoylthiophene-3-carboxylate
CID 60721262
(2-methylcyclohexyl) 4-methyl-3-sulfamoylbenzoate
CID 65380249
[(2R)-oxolan-2-yl]methyl 4-(dimethylsulfamoyl)benzoate
CID 2375035
oxan-2-ylmethyl 3-phenylbenzoate
CID 23625075
2-methylpropyl 4-methyl-3-sulfamoylbenzoate
CID 60730483

Frequently Asked Questions

What is the IUPAC name of oxan-2-ylmethyl 4-methyl-3-sulfamoylbenzoate?
The IUPAC name of oxan-2-ylmethyl 4-methyl-3-sulfamoylbenzoate (CID 60730484) is oxan-2-ylmethyl 4-methyl-3-sulfamoylbenzoate.
What is the SMILES notation for oxan-2-ylmethyl 4-methyl-3-sulfamoylbenzoate?
The canonical SMILES for oxan-2-ylmethyl 4-methyl-3-sulfamoylbenzoate is Cc1ccc(C(=O)OCC2CCCCO2)cc1S(N)(=O)=O.
What is the InChIKey of oxan-2-ylmethyl 4-methyl-3-sulfamoylbenzoate?
The InChIKey is HFEYMQGVWXMJIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5S/c1-10-5-6-11(8-13(10)21(15,17)18)14(16)20-9-12-4-2-3-7-19-12/h5-6,8,12H,2-4,7,9H2,1H3,(H2,15,17,18).
What are the key properties of oxan-2-ylmethyl 4-methyl-3-sulfamoylbenzoate?
oxan-2-ylmethyl 4-methyl-3-sulfamoylbenzoate has a molecular weight of 313.37 g/mol, XLogP of 1.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-2-ylmethyl 4-methyl-3-sulfamoylbenzoate is sourced from PubChem (CID 60730484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).