2-[(3R,4S)-3-[(2,5-dimethylthiophen-3-yl)sulfonylamino]oxan-4-yl]oxyacetic acid

C13H19NO6S2 — CID 91790961

IUPAC2-[(3R,4S)-3-[(2,5-dimethylthiophen-3-yl)sulfonylamino]oxan-4-yl]oxyacetic acid
SMILESCc1cc(S(=O)(=O)N[C@@H]2COCC[C@@H]2OCC(=O)O)c(C)s1
InChIInChI=1S/C13H19NO6S2/c1-8-5-12(9(2)21-8)22(17,18)14-10-6-19-4-3-11(10)20-7-13(15)16/h5,10-11,14H,3-4,6-7H2,1-2H3,(H,15,16)/t10-,11+/m1/s1
InChIKeyHMAQYKNPRHEFIB-MNOVXSKESA-N
MW349.43 g/mol
LogP0.90
Rot. Bonds6

About 2-[(3R,4S)-3-[(2,5-dimethylthiophen-3-yl)sulfonylamino]oxan-4-yl]oxyacetic acid

2-[(3R,4S)-3-[(2,5-dimethylthiophen-3-yl)sulfonylamino]oxan-4-yl]oxyacetic acid (PubChem CID 91790961) has the molecular formula C13H19NO6S2 and a molecular weight of 349.43 g/mol. Its IUPAC name is 2-[(3R,4S)-3-[(2,5-dimethylthiophen-3-yl)sulfonylamino]oxan-4-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[(3R,4S)-3-[(2,5-dimethylthiophen-3-yl)sulfonylamino]oxan-4-yl]oxyacetic acid
PubChem CID91790961
Molecular FormulaC13H19NO6S2
Molecular Weight349.43 g/mol
Exact Mass349.07
IUPAC Name2-[(3R,4S)-3-[(2,5-dimethylthiophen-3-yl)sulfonylamino]oxan-4-yl]oxyacetic acid
SMILESCc1cc(S(=O)(=O)N[C@@H]2COCC[C@@H]2OCC(=O)O)c(C)s1
InChIInChI=1S/C13H19NO6S2/c1-8-5-12(9(2)21-8)22(17,18)14-10-6-19-4-3-11(10)20-7-13(15)16/h5,10-11,14H,3-4,6-7H2,1-2H3,(H,15,16)/t10-,11+/m1/s1
InChIKeyHMAQYKNPRHEFIB-MNOVXSKESA-N
XLogP0.90
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[(3R,4S)-3-[(2,5-dimethylthiophen-3-yl)sulfonylamino]oxan-4-yl]oxyacetic acid with MolForge

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Related Compounds

N-[(3S,4R)-3-(2-hydroxyethoxy)oxan-4-yl]-2,5-dimethylthiophene-3-sulfonamide
CID 91773132
2-[(3S,4R)-4-[(5-methoxy-2,4-dimethylphenyl)sulfonylamino]oxan-3-yl]oxyacetic acid
CID 91788215
N-[(1R,2R)-2-hydroxycyclohexyl]-2,5-dimethylthiophene-3-sulfonamide
CID 94415069
5-methyl-4-(oxolan-3-ylsulfamoyl)thiophene-2-carboxylic acid
CID 80716792
2-[(3S,4R)-4-[(3-fluoro-4-methoxyphenyl)sulfonylamino]oxan-3-yl]oxyacetic acid
CID 91761890
2-[(3R,4S)-3-[(5-propan-2-ylthiophene-3-carbonyl)amino]oxan-4-yl]oxyacetic acid
CID 91776873
2-[(3R)-1-(2,5-dimethylthiophen-3-yl)sulfonylpyrrolidin-3-yl]oxyacetic acid
CID 166263446
2-[(3R,4S)-3-[[2-(3-methyl-2,4-dioxo-1H-pyrimidin-5-yl)acetyl]amino]oxan-4-yl]oxyacetic acid
CID 91790840
2-[(3R,4S)-3-[(2-chloro-4,5-difluorobenzoyl)amino]oxan-4-yl]oxyacetic acid
CID 91779623
2-[(3S,4R)-3-[[2-(1,3-thiazol-4-yl)acetyl]amino]oxan-4-yl]oxyacetic acid
CID 133268723
2-[4-(2,5-dimethylthiophen-3-yl)sulfonylmorpholin-3-yl]acetic acid
CID 56903162
2-[(3R,4S)-3-[4-(3,5-dimethylpyrazol-1-yl)butanoylamino]oxan-4-yl]oxyacetic acid
CID 91788680

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-3-[(2,5-dimethylthiophen-3-yl)sulfonylamino]oxan-4-yl]oxyacetic acid?
The IUPAC name of 2-[(3R,4S)-3-[(2,5-dimethylthiophen-3-yl)sulfonylamino]oxan-4-yl]oxyacetic acid (CID 91790961) is 2-[(3R,4S)-3-[(2,5-dimethylthiophen-3-yl)sulfonylamino]oxan-4-yl]oxyacetic acid.
What is the SMILES notation for 2-[(3R,4S)-3-[(2,5-dimethylthiophen-3-yl)sulfonylamino]oxan-4-yl]oxyacetic acid?
The canonical SMILES for 2-[(3R,4S)-3-[(2,5-dimethylthiophen-3-yl)sulfonylamino]oxan-4-yl]oxyacetic acid is Cc1cc(S(=O)(=O)N[C@@H]2COCC[C@@H]2OCC(=O)O)c(C)s1.
What is the InChIKey of 2-[(3R,4S)-3-[(2,5-dimethylthiophen-3-yl)sulfonylamino]oxan-4-yl]oxyacetic acid?
The InChIKey is HMAQYKNPRHEFIB-MNOVXSKESA-N. The full InChI is InChI=1S/C13H19NO6S2/c1-8-5-12(9(2)21-8)22(17,18)14-10-6-19-4-3-11(10)20-7-13(15)16/h5,10-11,14H,3-4,6-7H2,1-2H3,(H,15,16)/t10-,11+/m1/s1.
What are the key properties of 2-[(3R,4S)-3-[(2,5-dimethylthiophen-3-yl)sulfonylamino]oxan-4-yl]oxyacetic acid?
2-[(3R,4S)-3-[(2,5-dimethylthiophen-3-yl)sulfonylamino]oxan-4-yl]oxyacetic acid has a molecular weight of 349.43 g/mol, XLogP of 0.90, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-3-[(2,5-dimethylthiophen-3-yl)sulfonylamino]oxan-4-yl]oxyacetic acid is sourced from PubChem (CID 91790961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).