oxan-4-yl 2-methyl-5-sulfamoylbenzoate

C13H17NO5S — CID 65382296

IUPACoxan-4-yl 2-methyl-5-sulfamoylbenzoate
SMILESCc1ccc(S(N)(=O)=O)cc1C(=O)OC1CCOCC1
InChIInChI=1S/C13H17NO5S/c1-9-2-3-11(20(14,16)17)8-12(9)13(15)19-10-4-6-18-7-5-10/h2-3,8,10H,4-7H2,1H3,(H2,14,16,17)
InChIKeyNXLQBOXUZPNKID-UHFFFAOYSA-N
MW299.35 g/mol
LogP0.98
Rot. Bonds3

About oxan-4-yl 2-methyl-5-sulfamoylbenzoate

oxan-4-yl 2-methyl-5-sulfamoylbenzoate (PubChem CID 65382296) has the molecular formula C13H17NO5S and a molecular weight of 299.35 g/mol. Its IUPAC name is oxan-4-yl 2-methyl-5-sulfamoylbenzoate.

Molecular Properties

Compound Nameoxan-4-yl 2-methyl-5-sulfamoylbenzoate
PubChem CID65382296
Molecular FormulaC13H17NO5S
Molecular Weight299.35 g/mol
Exact Mass299.08
IUPAC Nameoxan-4-yl 2-methyl-5-sulfamoylbenzoate
SMILESCc1ccc(S(N)(=O)=O)cc1C(=O)OC1CCOCC1
InChIInChI=1S/C13H17NO5S/c1-9-2-3-11(20(14,16)17)8-12(9)13(15)19-10-4-6-18-7-5-10/h2-3,8,10H,4-7H2,1H3,(H2,14,16,17)
InChIKeyNXLQBOXUZPNKID-UHFFFAOYSA-N
XLogP0.98
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 ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze oxan-4-yl 2-methyl-5-sulfamoylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

oxan-4-yl 2-bromo-5-sulfamoylbenzoate
CID 65382092
2-cyclopropylethyl 2-methyl-5-sulfamoylbenzoate
CID 103714805
oxan-4-yl 2-chloro-5-chlorosulfonylbenzoate
CID 65374517
cyclopentyl 2-chloro-5-sulfamoylbenzoate
CID 65381040
oxetan-3-yl 5-amino-2-methylbenzoate
CID 115669808
oxan-4-yl 2,4-diaminobenzoate
CID 61308285
[2-(cyclohexylamino)-2-oxoethyl] 2-methyl-5-sulfamoylbenzoate
CID 55320965
[1-(cyclopentylamino)-1-oxopropan-2-yl] 2-methyl-5-sulfamoylbenzoate
CID 46792872
[2-(cyclohexanecarbonylamino)-2-oxoethyl] 2-methyl-5-sulfamoylbenzoate
CID 55320891
4-amino-3-(oxan-4-yloxy)benzenesulfonamide
CID 82898188
oxolan-3-yl 5-chlorosulfonyl-2-fluoro-3-methylbenzoate
CID 81479311
oxolan-3-yl 4-methyl-5-sulfamoylthiophene-3-carboxylate
CID 79818410

Frequently Asked Questions

What is the IUPAC name of oxan-4-yl 2-methyl-5-sulfamoylbenzoate?
The IUPAC name of oxan-4-yl 2-methyl-5-sulfamoylbenzoate (CID 65382296) is oxan-4-yl 2-methyl-5-sulfamoylbenzoate.
What is the SMILES notation for oxan-4-yl 2-methyl-5-sulfamoylbenzoate?
The canonical SMILES for oxan-4-yl 2-methyl-5-sulfamoylbenzoate is Cc1ccc(S(N)(=O)=O)cc1C(=O)OC1CCOCC1.
What is the InChIKey of oxan-4-yl 2-methyl-5-sulfamoylbenzoate?
The InChIKey is NXLQBOXUZPNKID-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5S/c1-9-2-3-11(20(14,16)17)8-12(9)13(15)19-10-4-6-18-7-5-10/h2-3,8,10H,4-7H2,1H3,(H2,14,16,17).
What are the key properties of oxan-4-yl 2-methyl-5-sulfamoylbenzoate?
oxan-4-yl 2-methyl-5-sulfamoylbenzoate has a molecular weight of 299.35 g/mol, XLogP of 0.98, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-4-yl 2-methyl-5-sulfamoylbenzoate is sourced from PubChem (CID 65382296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).