2-bromo-5-(oxan-2-ylmethylsulfonylamino)benzoic acid

C13H16BrNO5S — CID 136516784

IUPAC2-bromo-5-(oxan-2-ylmethylsulfonylamino)benzoic acid
SMILESO=C(O)c1cc(NS(=O)(=O)CC2CCCCO2)ccc1Br
InChIInChI=1S/C13H16BrNO5S/c14-12-5-4-9(7-11(12)13(16)17)15-21(18,19)8-10-3-1-2-6-20-10/h4-5,7,10,15H,1-3,6,8H2,(H,16,17)
InChIKeyGYSKOSWTKHDXHV-UHFFFAOYSA-N
MW378.24 g/mol
LogP2.46
Rot. Bonds5

About 2-bromo-5-(oxan-2-ylmethylsulfonylamino)benzoic acid

2-bromo-5-(oxan-2-ylmethylsulfonylamino)benzoic acid (PubChem CID 136516784) has the molecular formula C13H16BrNO5S and a molecular weight of 378.24 g/mol. Its IUPAC name is 2-bromo-5-(oxan-2-ylmethylsulfonylamino)benzoic acid.

Molecular Properties

Compound Name2-bromo-5-(oxan-2-ylmethylsulfonylamino)benzoic acid
PubChem CID136516784
Molecular FormulaC13H16BrNO5S
Molecular Weight378.24 g/mol
Exact Mass376.99
IUPAC Name2-bromo-5-(oxan-2-ylmethylsulfonylamino)benzoic acid
SMILESO=C(O)c1cc(NS(=O)(=O)CC2CCCCO2)ccc1Br
InChIInChI=1S/C13H16BrNO5S/c14-12-5-4-9(7-11(12)13(16)17)15-21(18,19)8-10-3-1-2-6-20-10/h4-5,7,10,15H,1-3,6,8H2,(H,16,17)
InChIKeyGYSKOSWTKHDXHV-UHFFFAOYSA-N
XLogP2.46
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.24
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-bromo-5-[3-(oxan-2-yl)propanoylamino]benzoic acid
CID 115295879
2-bromo-3-(oxolan-2-ylmethylsulfonylamino)benzoic acid
CID 154766964
N-(4-amino-3-methylphenyl)-1-(oxolan-2-yl)methanesulfonamide
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2-[4-(oxolan-2-ylmethylsulfonylamino)phenyl]acetic acid
CID 63246519
1-(oxan-2-yl)-N-(2-oxo-3H-1,3-benzoxazol-5-yl)methanesulfonamide
CID 154838414
N-(3-chloro-4-methoxyphenyl)-1-[(2R)-oxan-2-yl]methanesulfonamide
CID 95339490
4-(oxolan-2-ylmethylsulfonylamino)benzenesulfonamide
CID 63247383
5-(cyclohexylmethylsulfonylamino)-2-methylbenzoic acid
CID 63653860
4-chloro-3-(oxolan-2-ylmethylsulfonylamino)benzoic acid
CID 63246612
2-(oxolan-2-ylmethylsulfonylamino)pyridine-3-carboxylic acid
CID 63654102
5-chloro-N-(oxan-2-ylmethylsulfonyl)furan-2-carboxamide
CID 134813247
N-(2-acetyl-4-hydroxyphenyl)-1-(oxan-2-yl)methanesulfonamide
CID 122142969

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(oxan-2-ylmethylsulfonylamino)benzoic acid?
The IUPAC name of 2-bromo-5-(oxan-2-ylmethylsulfonylamino)benzoic acid (CID 136516784) is 2-bromo-5-(oxan-2-ylmethylsulfonylamino)benzoic acid.
What is the SMILES notation for 2-bromo-5-(oxan-2-ylmethylsulfonylamino)benzoic acid?
The canonical SMILES for 2-bromo-5-(oxan-2-ylmethylsulfonylamino)benzoic acid is O=C(O)c1cc(NS(=O)(=O)CC2CCCCO2)ccc1Br.
What is the InChIKey of 2-bromo-5-(oxan-2-ylmethylsulfonylamino)benzoic acid?
The InChIKey is GYSKOSWTKHDXHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO5S/c14-12-5-4-9(7-11(12)13(16)17)15-21(18,19)8-10-3-1-2-6-20-10/h4-5,7,10,15H,1-3,6,8H2,(H,16,17).
What are the key properties of 2-bromo-5-(oxan-2-ylmethylsulfonylamino)benzoic acid?
2-bromo-5-(oxan-2-ylmethylsulfonylamino)benzoic acid has a molecular weight of 378.24 g/mol, XLogP of 2.46, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(oxan-2-ylmethylsulfonylamino)benzoic acid is sourced from PubChem (CID 136516784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).