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

C13H11ClN2O6S — CID 69480463

IUPAC[5-(3-chlorophenyl)sulfonyl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl] hydrogen carbonate
SMILESO=C(O)Oc1noc2c1CN(S(=O)(=O)c1cccc(Cl)c1)CC2
InChIInChI=1S/C13H11ClN2O6S/c14-8-2-1-3-9(6-8)23(19,20)16-5-4-11-10(7-16)12(15-22-11)21-13(17)18/h1-3,6H,4-5,7H2,(H,17,18)
InChIKeyWARZMYZENIRNRQ-UHFFFAOYSA-N
MW358.76 g/mol
LogP2.13
Rot. Bonds3

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

[5-(3-chlorophenyl)sulfonyl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl] hydrogen carbonate (PubChem CID 69480463) has the molecular formula C13H11ClN2O6S and a molecular weight of 358.76 g/mol. Its IUPAC name is [5-(3-chlorophenyl)sulfonyl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl] hydrogen carbonate.

Molecular Properties

Compound Name[5-(3-chlorophenyl)sulfonyl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl] hydrogen carbonate
PubChem CID69480463
Molecular FormulaC13H11ClN2O6S
Molecular Weight358.76 g/mol
Exact Mass358.00
IUPAC Name[5-(3-chlorophenyl)sulfonyl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl] hydrogen carbonate
SMILESO=C(O)Oc1noc2c1CN(S(=O)(=O)c1cccc(Cl)c1)CC2
InChIInChI=1S/C13H11ClN2O6S/c14-8-2-1-3-9(6-8)23(19,20)16-5-4-11-10(7-16)12(15-22-11)21-13(17)18/h1-3,6H,4-5,7H2,(H,17,18)
InChIKeyWARZMYZENIRNRQ-UHFFFAOYSA-N
XLogP2.13
TPSA109.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.76
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[5-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl] hydrogen carbonate
CID 90798490
[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
[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
7-(3-chlorophenyl)sulfonyl-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline
CID 110647199
2-[4-(3-chlorophenyl)sulfonylmorpholin-2-yl]acetic acid
CID 66433238
1-(3-chlorophenyl)sulfonylpiperidine-4-carboxylic acid
CID 23607548
4-[6-(3-chlorophenyl)sulfonyl-4-(2-methylphenoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]morpholine
CID 46072808
N-[[5-(3-chlorophenyl)sulfonyl-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methyl]-N-phenylbenzamide
CID 53019373
1-(3-chlorophenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 63030624
6-(3-chlorophenyl)sulfonyl-4-(2-fluorophenoxy)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 42871004
[[1-(benzenesulfonyl)piperidin-4-ylidene]amino] 3-chlorobenzoate
CID 1479961

Frequently Asked Questions

What is the IUPAC name of [5-(3-chlorophenyl)sulfonyl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl] hydrogen carbonate?
The IUPAC name of [5-(3-chlorophenyl)sulfonyl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl] hydrogen carbonate (CID 69480463) is [5-(3-chlorophenyl)sulfonyl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl] hydrogen carbonate.
What is the SMILES notation for [5-(3-chlorophenyl)sulfonyl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl] hydrogen carbonate?
The canonical SMILES for [5-(3-chlorophenyl)sulfonyl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl] hydrogen carbonate is O=C(O)Oc1noc2c1CN(S(=O)(=O)c1cccc(Cl)c1)CC2.
What is the InChIKey of [5-(3-chlorophenyl)sulfonyl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl] hydrogen carbonate?
The InChIKey is WARZMYZENIRNRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O6S/c14-8-2-1-3-9(6-8)23(19,20)16-5-4-11-10(7-16)12(15-22-11)21-13(17)18/h1-3,6H,4-5,7H2,(H,17,18).
What are the key properties of [5-(3-chlorophenyl)sulfonyl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl] hydrogen carbonate?
[5-(3-chlorophenyl)sulfonyl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl] hydrogen carbonate has a molecular weight of 358.76 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-chlorophenyl)sulfonyl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl] hydrogen carbonate is sourced from PubChem (CID 69480463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).