oxan-4-yl 2-bromo-5-sulfamoylbenzoate

C12H14BrNO5S — CID 65382092

IUPACoxan-4-yl 2-bromo-5-sulfamoylbenzoate
SMILESNS(=O)(=O)c1ccc(Br)c(C(=O)OC2CCOCC2)c1
InChIInChI=1S/C12H14BrNO5S/c13-11-2-1-9(20(14,16)17)7-10(11)12(15)19-8-3-5-18-6-4-8/h1-2,7-8H,3-6H2,(H2,14,16,17)
InChIKeySWICQYZTZSTTAA-UHFFFAOYSA-N
MW364.22 g/mol
LogP1.43
Rot. Bonds3

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

oxan-4-yl 2-bromo-5-sulfamoylbenzoate (PubChem CID 65382092) has the molecular formula C12H14BrNO5S and a molecular weight of 364.22 g/mol. Its IUPAC name is oxan-4-yl 2-bromo-5-sulfamoylbenzoate.

Molecular Properties

Compound Nameoxan-4-yl 2-bromo-5-sulfamoylbenzoate
PubChem CID65382092
Molecular FormulaC12H14BrNO5S
Molecular Weight364.22 g/mol
Exact Mass362.98
IUPAC Nameoxan-4-yl 2-bromo-5-sulfamoylbenzoate
SMILESNS(=O)(=O)c1ccc(Br)c(C(=O)OC2CCOCC2)c1
InChIInChI=1S/C12H14BrNO5S/c13-11-2-1-9(20(14,16)17)7-10(11)12(15)19-8-3-5-18-6-4-8/h1-2,7-8H,3-6H2,(H2,14,16,17)
InChIKeySWICQYZTZSTTAA-UHFFFAOYSA-N
XLogP1.43
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.22
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

oxan-4-yl 2-methyl-5-sulfamoylbenzoate
CID 65382296
oxolan-3-ylmethyl 2-bromo-5-sulfamoylbenzoate
CID 61237488
oxan-4-yl 2-chloro-5-chlorosulfonylbenzoate
CID 65374517
cyclopentyl 2-chloro-5-sulfamoylbenzoate
CID 65381040
2-cyclopropylethyl 2-bromo-5-sulfamoylbenzoate
CID 103714125
methyl 2-bromo-5-sulfamoylbenzoate
CID 43828340
oxan-4-yl 2-amino-4-bromobenzoate
CID 61287154
2-cyclobutylethyl 2-bromo-5-sulfamoylbenzoate
CID 106207160
oxan-4-yl 2,4-diaminobenzoate
CID 61308285
ethyl 2-bromo-5-sulfamoylbenzoate
CID 43828339
oxan-4-yl 2-amino-5-iodobenzoate
CID 63111543
4-amino-3-(oxan-4-yloxy)benzenesulfonamide
CID 82898188

Frequently Asked Questions

What is the IUPAC name of oxan-4-yl 2-bromo-5-sulfamoylbenzoate?
The IUPAC name of oxan-4-yl 2-bromo-5-sulfamoylbenzoate (CID 65382092) is oxan-4-yl 2-bromo-5-sulfamoylbenzoate.
What is the SMILES notation for oxan-4-yl 2-bromo-5-sulfamoylbenzoate?
The canonical SMILES for oxan-4-yl 2-bromo-5-sulfamoylbenzoate is NS(=O)(=O)c1ccc(Br)c(C(=O)OC2CCOCC2)c1.
What is the InChIKey of oxan-4-yl 2-bromo-5-sulfamoylbenzoate?
The InChIKey is SWICQYZTZSTTAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO5S/c13-11-2-1-9(20(14,16)17)7-10(11)12(15)19-8-3-5-18-6-4-8/h1-2,7-8H,3-6H2,(H2,14,16,17).
What are the key properties of oxan-4-yl 2-bromo-5-sulfamoylbenzoate?
oxan-4-yl 2-bromo-5-sulfamoylbenzoate has a molecular weight of 364.22 g/mol, XLogP of 1.43, 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-bromo-5-sulfamoylbenzoate is sourced from PubChem (CID 65382092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).