[5-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl] hydrogen carbonate

C14H14N2O6S — CID 90798490

IUPAC[5-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl] hydrogen carbonate
SMILESCc1ccc(S(=O)(=O)N2CCc3onc(OC(=O)O)c3C2)cc1
InChIInChI=1S/C14H14N2O6S/c1-9-2-4-10(5-3-9)23(19,20)16-7-6-12-11(8-16)13(15-22-12)21-14(17)18/h2-5H,6-8H2,1H3,(H,17,18)
InChIKeyMGLCOHXSYNFDLW-UHFFFAOYSA-N
MW338.34 g/mol
LogP1.79
Rot. Bonds3

About [5-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl] hydrogen carbonate

[5-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl] hydrogen carbonate (PubChem CID 90798490) has the molecular formula C14H14N2O6S and a molecular weight of 338.34 g/mol. Its IUPAC name is [5-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl] hydrogen carbonate.

Molecular Properties

Compound Name[5-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl] hydrogen carbonate
PubChem CID90798490
Molecular FormulaC14H14N2O6S
Molecular Weight338.34 g/mol
Exact Mass338.06
IUPAC Name[5-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl] hydrogen carbonate
SMILESCc1ccc(S(=O)(=O)N2CCc3onc(OC(=O)O)c3C2)cc1
InChIInChI=1S/C14H14N2O6S/c1-9-2-4-10(5-3-9)23(19,20)16-7-6-12-11(8-16)13(15-22-12)21-14(17)18/h2-5H,6-8H2,1H3,(H,17,18)
InChIKeyMGLCOHXSYNFDLW-UHFFFAOYSA-N
XLogP1.79
TPSA109.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.34
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[5-(3-chlorophenyl)sulfonyl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl] hydrogen carbonate
CID 69480463
[5-(benzenesulfonyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl] N-[2-(3,4-dichlorophenyl)ethyl]carbamate
CID 90884518
[5-[3-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl] N-benzyl-N-(2-phenylethyl)carbamate
CID 69475623
3-methyl-5-[1-methyl-5-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-1,2,4-oxadiazole
CID 53018904
ethyl [4-[[5-(4-fluorophenyl)sulfonyl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carbonyl]amino]piperidin-1-yl] carbonate
CID 69480490
[5-(2,5-dichlorophenyl)sulfonyl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl] N-[(2,4-difluorophenyl)methyl]carbamate
CID 69476512
4-cyclopropylidene-1-(4-methylphenyl)sulfonylpiperidine
CID 121187247
4-benzhydrylidene-1-(4-methylphenyl)sulfonylpiperidine
CID 25147239
6-(4-methylphenyl)sulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 90621137
N-[4-[[3-(4-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]sulfonyl]phenyl]acetamide
CID 108780450
3-(4-methylphenyl)sulfonyl-6-phenyl-2,4-dihydro-1H-benzo[f]isoquinoline
CID 102289711
5-(3,4-dimethylphenyl)sulfonyl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine
CID 86265131

Frequently Asked Questions

What is the IUPAC name of [5-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl] hydrogen carbonate?
The IUPAC name of [5-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl] hydrogen carbonate (CID 90798490) is [5-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl] hydrogen carbonate.
What is the SMILES notation for [5-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl] hydrogen carbonate?
The canonical SMILES for [5-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl] hydrogen carbonate is Cc1ccc(S(=O)(=O)N2CCc3onc(OC(=O)O)c3C2)cc1.
What is the InChIKey of [5-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl] hydrogen carbonate?
The InChIKey is MGLCOHXSYNFDLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O6S/c1-9-2-4-10(5-3-9)23(19,20)16-7-6-12-11(8-16)13(15-22-12)21-14(17)18/h2-5H,6-8H2,1H3,(H,17,18).
What are the key properties of [5-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl] hydrogen carbonate?
[5-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl] hydrogen carbonate has a molecular weight of 338.34 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl] hydrogen carbonate is sourced from PubChem (CID 90798490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).