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

C16H23NO7S — CID 91788215

IUPAC2-[(3S,4R)-4-[(5-methoxy-2,4-dimethylphenyl)sulfonylamino]oxan-3-yl]oxyacetic acid
SMILESCOc1cc(S(=O)(=O)N[C@@H]2CCOC[C@H]2OCC(=O)O)c(C)cc1C
InChIInChI=1S/C16H23NO7S/c1-10-6-11(2)15(7-13(10)22-3)25(20,21)17-12-4-5-23-8-14(12)24-9-16(18)19/h6-7,12,14,17H,4-5,8-9H2,1-3H3,(H,18,19)/t12-,14-/m1/s1
InChIKeyIDJYQLYVEHCIDS-TZMCWYRMSA-N
MW373.43 g/mol
LogP0.85
Rot. Bonds7

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

2-[(3S,4R)-4-[(5-methoxy-2,4-dimethylphenyl)sulfonylamino]oxan-3-yl]oxyacetic acid (PubChem CID 91788215) has the molecular formula C16H23NO7S and a molecular weight of 373.43 g/mol. Its IUPAC name is 2-[(3S,4R)-4-[(5-methoxy-2,4-dimethylphenyl)sulfonylamino]oxan-3-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[(3S,4R)-4-[(5-methoxy-2,4-dimethylphenyl)sulfonylamino]oxan-3-yl]oxyacetic acid
PubChem CID91788215
Molecular FormulaC16H23NO7S
Molecular Weight373.43 g/mol
Exact Mass373.12
IUPAC Name2-[(3S,4R)-4-[(5-methoxy-2,4-dimethylphenyl)sulfonylamino]oxan-3-yl]oxyacetic acid
SMILESCOc1cc(S(=O)(=O)N[C@@H]2CCOC[C@H]2OCC(=O)O)c(C)cc1C
InChIInChI=1S/C16H23NO7S/c1-10-6-11(2)15(7-13(10)22-3)25(20,21)17-12-4-5-23-8-14(12)24-9-16(18)19/h6-7,12,14,17H,4-5,8-9H2,1-3H3,(H,18,19)/t12-,14-/m1/s1
InChIKeyIDJYQLYVEHCIDS-TZMCWYRMSA-N
XLogP0.85
TPSA111.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-[(3S,4R)-4-[(3-fluoro-4-methoxyphenyl)sulfonylamino]oxan-3-yl]oxyacetic acid
CID 91761890
2-[(3R,4S)-3-[(2,5-dimethylthiophen-3-yl)sulfonylamino]oxan-4-yl]oxyacetic acid
CID 91790961
(2S,3R)-3-[(5-chloro-4-methoxy-2-methylphenyl)sulfonylamino]oxolane-2-carboxylic acid
CID 166242169
2-[(3S,4R)-4-[(4-fluorophenyl)methylsulfonylamino]oxan-3-yl]oxyacetic acid
CID 91774935
N-[(3S,4R)-3-(2-hydroxyethoxy)oxan-4-yl]-2,5-dimethylthiophene-3-sulfonamide
CID 91773132
2-[(3S,4R)-4-(2,1,3-benzothiadiazol-4-ylsulfonylamino)oxan-3-yl]oxyacetamide
CID 91773548
2-chloro-4-fluoro-N-[(3S,4R)-3-(2-hydroxyethoxy)oxan-4-yl]-5-methylbenzenesulfonamide
CID 91774576
N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-methoxy-2,5-dimethylbenzenesulfonamide
CID 125054327
N-[(3R,4S)-3-methoxyoxan-4-yl]-5,7-dimethyl-2,1,3-benzoxadiazole-4-sulfonamide
CID 164631156
2-[(3S,4R)-4-[3-(2-methylphenyl)propanoylamino]oxan-3-yl]oxyacetic acid
CID 91784519
N-cyclohexyl-4-methoxy-2,5-dimethylbenzenesulfonamide
CID 47314932
3-chloro-N-[(3S,4R)-3-(2-hydroxyethoxy)oxan-4-yl]-2-methylbenzenesulfonamide
CID 91773298

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4R)-4-[(5-methoxy-2,4-dimethylphenyl)sulfonylamino]oxan-3-yl]oxyacetic acid?
The IUPAC name of 2-[(3S,4R)-4-[(5-methoxy-2,4-dimethylphenyl)sulfonylamino]oxan-3-yl]oxyacetic acid (CID 91788215) is 2-[(3S,4R)-4-[(5-methoxy-2,4-dimethylphenyl)sulfonylamino]oxan-3-yl]oxyacetic acid.
What is the SMILES notation for 2-[(3S,4R)-4-[(5-methoxy-2,4-dimethylphenyl)sulfonylamino]oxan-3-yl]oxyacetic acid?
The canonical SMILES for 2-[(3S,4R)-4-[(5-methoxy-2,4-dimethylphenyl)sulfonylamino]oxan-3-yl]oxyacetic acid is COc1cc(S(=O)(=O)N[C@@H]2CCOC[C@H]2OCC(=O)O)c(C)cc1C.
What is the InChIKey of 2-[(3S,4R)-4-[(5-methoxy-2,4-dimethylphenyl)sulfonylamino]oxan-3-yl]oxyacetic acid?
The InChIKey is IDJYQLYVEHCIDS-TZMCWYRMSA-N. The full InChI is InChI=1S/C16H23NO7S/c1-10-6-11(2)15(7-13(10)22-3)25(20,21)17-12-4-5-23-8-14(12)24-9-16(18)19/h6-7,12,14,17H,4-5,8-9H2,1-3H3,(H,18,19)/t12-,14-/m1/s1.
What are the key properties of 2-[(3S,4R)-4-[(5-methoxy-2,4-dimethylphenyl)sulfonylamino]oxan-3-yl]oxyacetic acid?
2-[(3S,4R)-4-[(5-methoxy-2,4-dimethylphenyl)sulfonylamino]oxan-3-yl]oxyacetic acid has a molecular weight of 373.43 g/mol, XLogP of 0.85, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4R)-4-[(5-methoxy-2,4-dimethylphenyl)sulfonylamino]oxan-3-yl]oxyacetic acid is sourced from PubChem (CID 91788215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).