methyl N-[3-[(1-oxothiolan-1-ylidene)amino]sulfonyloxyphenyl]carbamate

C12H16N2O6S2 — CID 126823523

IUPACmethyl N-[3-[(1-oxothiolan-1-ylidene)amino]sulfonyloxyphenyl]carbamate
SMILESCOC(=O)Nc1cccc(OS(=O)(=O)N=S2(=O)CCCC2)c1
InChIInChI=1S/C12H16N2O6S2/c1-19-12(15)13-10-5-4-6-11(9-10)20-22(17,18)14-21(16)7-2-3-8-21/h4-6,9H,2-3,7-8H2,1H3,(H,13,15)
InChIKeyYXBNCEANKBVWCN-UHFFFAOYSA-N
MW348.40 g/mol
LogP1.75
Rot. Bonds4

About methyl N-[3-[(1-oxothiolan-1-ylidene)amino]sulfonyloxyphenyl]carbamate

methyl N-[3-[(1-oxothiolan-1-ylidene)amino]sulfonyloxyphenyl]carbamate (PubChem CID 126823523) has the molecular formula C12H16N2O6S2 and a molecular weight of 348.40 g/mol. Its IUPAC name is methyl N-[3-[(1-oxothiolan-1-ylidene)amino]sulfonyloxyphenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[3-[(1-oxothiolan-1-ylidene)amino]sulfonyloxyphenyl]carbamate
PubChem CID126823523
Molecular FormulaC12H16N2O6S2
Molecular Weight348.40 g/mol
Exact Mass348.04
IUPAC Namemethyl N-[3-[(1-oxothiolan-1-ylidene)amino]sulfonyloxyphenyl]carbamate
SMILESCOC(=O)Nc1cccc(OS(=O)(=O)N=S2(=O)CCCC2)c1
InChIInChI=1S/C12H16N2O6S2/c1-19-12(15)13-10-5-4-6-11(9-10)20-22(17,18)14-21(16)7-2-3-8-21/h4-6,9H,2-3,7-8H2,1H3,(H,13,15)
InChIKeyYXBNCEANKBVWCN-UHFFFAOYSA-N
XLogP1.75
TPSA111.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of methyl N-[3-[(1-oxothiolan-1-ylidene)amino]sulfonyloxyphenyl]carbamate?
The IUPAC name of methyl N-[3-[(1-oxothiolan-1-ylidene)amino]sulfonyloxyphenyl]carbamate (CID 126823523) is methyl N-[3-[(1-oxothiolan-1-ylidene)amino]sulfonyloxyphenyl]carbamate.
What is the SMILES notation for methyl N-[3-[(1-oxothiolan-1-ylidene)amino]sulfonyloxyphenyl]carbamate?
The canonical SMILES for methyl N-[3-[(1-oxothiolan-1-ylidene)amino]sulfonyloxyphenyl]carbamate is COC(=O)Nc1cccc(OS(=O)(=O)N=S2(=O)CCCC2)c1.
What is the InChIKey of methyl N-[3-[(1-oxothiolan-1-ylidene)amino]sulfonyloxyphenyl]carbamate?
The InChIKey is YXBNCEANKBVWCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O6S2/c1-19-12(15)13-10-5-4-6-11(9-10)20-22(17,18)14-21(16)7-2-3-8-21/h4-6,9H,2-3,7-8H2,1H3,(H,13,15).
What are the key properties of methyl N-[3-[(1-oxothiolan-1-ylidene)amino]sulfonyloxyphenyl]carbamate?
methyl N-[3-[(1-oxothiolan-1-ylidene)amino]sulfonyloxyphenyl]carbamate has a molecular weight of 348.40 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[3-[(1-oxothiolan-1-ylidene)amino]sulfonyloxyphenyl]carbamate is sourced from PubChem (CID 126823523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).