oxetan-3-yl 2,4,6-trimethyl-3-sulfamoylbenzoate

C13H17NO5S — CID 102608695

IUPACoxetan-3-yl 2,4,6-trimethyl-3-sulfamoylbenzoate
SMILESCc1cc(C)c(S(N)(=O)=O)c(C)c1C(=O)OC1COC1
InChIInChI=1S/C13H17NO5S/c1-7-4-8(2)12(20(14,16)17)9(3)11(7)13(15)19-10-5-18-6-10/h4,10H,5-6H2,1-3H3,(H2,14,16,17)
InChIKeyPCMHTEFIFBIPAN-UHFFFAOYSA-N
MW299.35 g/mol
LogP0.81
Rot. Bonds3

About oxetan-3-yl 2,4,6-trimethyl-3-sulfamoylbenzoate

oxetan-3-yl 2,4,6-trimethyl-3-sulfamoylbenzoate (PubChem CID 102608695) has the molecular formula C13H17NO5S and a molecular weight of 299.35 g/mol. Its IUPAC name is oxetan-3-yl 2,4,6-trimethyl-3-sulfamoylbenzoate.

Molecular Properties

Compound Nameoxetan-3-yl 2,4,6-trimethyl-3-sulfamoylbenzoate
PubChem CID102608695
Molecular FormulaC13H17NO5S
Molecular Weight299.35 g/mol
Exact Mass299.08
IUPAC Nameoxetan-3-yl 2,4,6-trimethyl-3-sulfamoylbenzoate
SMILESCc1cc(C)c(S(N)(=O)=O)c(C)c1C(=O)OC1COC1
InChIInChI=1S/C13H17NO5S/c1-7-4-8(2)12(20(14,16)17)9(3)11(7)13(15)19-10-5-18-6-10/h4,10H,5-6H2,1-3H3,(H2,14,16,17)
InChIKeyPCMHTEFIFBIPAN-UHFFFAOYSA-N
XLogP0.81
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2,4,6-trimethyl-3-sulfamoylbenzoate
CID 63839844
N-cyclopropyl-2,4,6-trimethyl-3-sulfamoylbenzamide
CID 65373441
2,4,6-trimethyl-3-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 65376100
oxetan-3-yl 4-methylthiophene-3-carboxylate
CID 130619273
oxetan-3-yl 5-amino-2-methylbenzoate
CID 115669808
N-ethyl-N,2,4,6-tetramethyl-3-sulfamoylbenzamide
CID 65375039
oxetan-3-yl 5-chloro-2-methoxy-3-sulfamoylbenzoate
CID 102608697
oxetan-3-yl 1-cyclopropyl-4-sulfamoylpyrrole-2-carboxylate
CID 102608651
N-(1-methoxypropan-2-yl)-2,4,6-trimethyl-3-sulfamoylbenzamide
CID 65374186
oxetan-3-yl 4-chlorosulfonyl-5-methylthiophene-2-carboxylate
CID 102608574
2,4,6-trimethyl-N-(2-methylbutan-2-yl)-3-sulfamoylbenzamide
CID 65373603
oxolan-3-yl 4-methyl-5-sulfamoylthiophene-3-carboxylate
CID 79818410

Frequently Asked Questions

What is the IUPAC name of oxetan-3-yl 2,4,6-trimethyl-3-sulfamoylbenzoate?
The IUPAC name of oxetan-3-yl 2,4,6-trimethyl-3-sulfamoylbenzoate (CID 102608695) is oxetan-3-yl 2,4,6-trimethyl-3-sulfamoylbenzoate.
What is the SMILES notation for oxetan-3-yl 2,4,6-trimethyl-3-sulfamoylbenzoate?
The canonical SMILES for oxetan-3-yl 2,4,6-trimethyl-3-sulfamoylbenzoate is Cc1cc(C)c(S(N)(=O)=O)c(C)c1C(=O)OC1COC1.
What is the InChIKey of oxetan-3-yl 2,4,6-trimethyl-3-sulfamoylbenzoate?
The InChIKey is PCMHTEFIFBIPAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5S/c1-7-4-8(2)12(20(14,16)17)9(3)11(7)13(15)19-10-5-18-6-10/h4,10H,5-6H2,1-3H3,(H2,14,16,17).
What are the key properties of oxetan-3-yl 2,4,6-trimethyl-3-sulfamoylbenzoate?
oxetan-3-yl 2,4,6-trimethyl-3-sulfamoylbenzoate has a molecular weight of 299.35 g/mol, XLogP of 0.81, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for oxetan-3-yl 2,4,6-trimethyl-3-sulfamoylbenzoate is sourced from PubChem (CID 102608695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).