2-[4-methoxy-3-[[(1R,5S,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]sulfamoyl]phenyl]acetic acid

C15H19NO6S — CID 133267375

IUPAC2-[4-methoxy-3-[[(1R,5S,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]sulfamoyl]phenyl]acetic acid
SMILESCOc1ccc(CC(=O)O)cc1S(=O)(=O)N[C@@H]1C[C@H]2OCC[C@@H]12
InChIInChI=1S/C15H19NO6S/c1-21-12-3-2-9(7-15(17)18)6-14(12)23(19,20)16-11-8-13-10(11)4-5-22-13/h2-3,6,10-11,13,16H,4-5,7-8H2,1H3,(H,17,18)/t10-,11+,13+/m0/s1
InChIKeyLVWHDZJIZWSBFW-DMDPSCGWSA-N
MW341.39 g/mol
LogP0.78
Rot. Bonds6

About 2-[4-methoxy-3-[[(1R,5S,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]sulfamoyl]phenyl]acetic acid

2-[4-methoxy-3-[[(1R,5S,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]sulfamoyl]phenyl]acetic acid (PubChem CID 133267375) has the molecular formula C15H19NO6S and a molecular weight of 341.39 g/mol. Its IUPAC name is 2-[4-methoxy-3-[[(1R,5S,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]sulfamoyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-methoxy-3-[[(1R,5S,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]sulfamoyl]phenyl]acetic acid
PubChem CID133267375
Molecular FormulaC15H19NO6S
Molecular Weight341.39 g/mol
Exact Mass341.09
IUPAC Name2-[4-methoxy-3-[[(1R,5S,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]sulfamoyl]phenyl]acetic acid
SMILESCOc1ccc(CC(=O)O)cc1S(=O)(=O)N[C@@H]1C[C@H]2OCC[C@@H]12
InChIInChI=1S/C15H19NO6S/c1-21-12-3-2-9(7-15(17)18)6-14(12)23(19,20)16-11-8-13-10(11)4-5-22-13/h2-3,6,10-11,13,16H,4-5,7-8H2,1H3,(H,17,18)/t10-,11+,13+/m0/s1
InChIKeyLVWHDZJIZWSBFW-DMDPSCGWSA-N
XLogP0.78
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[4-methoxy-3-[[(1R,5S,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]sulfamoyl]phenyl]acetic acid with MolForge

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Related Compounds

2-[3-[(4-fluorophenyl)sulfamoyl]-4-methoxyphenyl]acetic acid
CID 56816264
2-[3-[(3,4-difluorophenyl)sulfamoyl]-4-methoxyphenyl]acetic acid
CID 47060127
2-[3-[(2,5-difluorophenyl)sulfamoyl]-4-methoxyphenyl]acetic acid
CID 47060124
2-[3-[(2-ethyl-6-methylphenyl)sulfamoyl]-4-methoxyphenyl]acetic acid
CID 47072178
4-[[2-methoxy-5-(methoxymethyl)phenyl]sulfonylamino]cyclohexane-1-carboxylic acid
CID 122071108
2-[3-[(5-chloro-2-fluorophenyl)sulfamoyl]-4-methoxyphenyl]acetic acid
CID 47060143
2-[4-methoxy-3-(pyridazin-3-ylmethylsulfamoyl)phenyl]acetic acid
CID 154840794
2-[3-[(2-ethoxyphenyl)sulfamoyl]-4-methoxyphenyl]acetic acid
CID 47060136
2-[3-[(3-fluoro-4-methylphenyl)sulfamoyl]-4-methoxyphenyl]acetic acid
CID 47060132
N-[(3R,4S)-1-acetyl-4-cyclopropylpyrrolidin-3-yl]-2-methoxy-5-methylbenzenesulfonamide
CID 72938812
2-[ethyl-[3-[[2-methoxy-5-(methoxymethyl)phenyl]sulfonylamino]cyclobutyl]amino]acetic acid
CID 122070476
5-(aminomethyl)-N-cyclohexyl-2-methoxybenzenesulfonamide
CID 28717716

Frequently Asked Questions

What is the IUPAC name of 2-[4-methoxy-3-[[(1R,5S,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]sulfamoyl]phenyl]acetic acid?
The IUPAC name of 2-[4-methoxy-3-[[(1R,5S,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]sulfamoyl]phenyl]acetic acid (CID 133267375) is 2-[4-methoxy-3-[[(1R,5S,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]sulfamoyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-methoxy-3-[[(1R,5S,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]sulfamoyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-methoxy-3-[[(1R,5S,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]sulfamoyl]phenyl]acetic acid is COc1ccc(CC(=O)O)cc1S(=O)(=O)N[C@@H]1C[C@H]2OCC[C@@H]12.
What is the InChIKey of 2-[4-methoxy-3-[[(1R,5S,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]sulfamoyl]phenyl]acetic acid?
The InChIKey is LVWHDZJIZWSBFW-DMDPSCGWSA-N. The full InChI is InChI=1S/C15H19NO6S/c1-21-12-3-2-9(7-15(17)18)6-14(12)23(19,20)16-11-8-13-10(11)4-5-22-13/h2-3,6,10-11,13,16H,4-5,7-8H2,1H3,(H,17,18)/t10-,11+,13+/m0/s1.
What are the key properties of 2-[4-methoxy-3-[[(1R,5S,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]sulfamoyl]phenyl]acetic acid?
2-[4-methoxy-3-[[(1R,5S,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]sulfamoyl]phenyl]acetic acid has a molecular weight of 341.39 g/mol, XLogP of 0.78, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methoxy-3-[[(1R,5S,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]sulfamoyl]phenyl]acetic acid is sourced from PubChem (CID 133267375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).