methyl 2-[(2-cyanophenyl)sulfonyl-[(3R)-1,1-dioxothiolan-3-yl]amino]acetate

C14H16N2O6S2 — CID 31853686

IUPACmethyl 2-[(2-cyanophenyl)sulfonyl-[(3R)-1,1-dioxothiolan-3-yl]amino]acetate
SMILESCOC(=O)CN([C@@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccccc1C#N
InChIInChI=1S/C14H16N2O6S2/c1-22-14(17)9-16(12-6-7-23(18,19)10-12)24(20,21)13-5-3-2-4-11(13)8-15/h2-5,12H,6-7,9-10H2,1H3/t12-/m1/s1
InChIKeyLHELADYADHMZPT-GFCCVEGCSA-N
MW372.42 g/mol
LogP-0.09
Rot. Bonds5

About methyl 2-[(2-cyanophenyl)sulfonyl-[(3R)-1,1-dioxothiolan-3-yl]amino]acetate

methyl 2-[(2-cyanophenyl)sulfonyl-[(3R)-1,1-dioxothiolan-3-yl]amino]acetate (PubChem CID 31853686) has the molecular formula C14H16N2O6S2 and a molecular weight of 372.42 g/mol. Its IUPAC name is methyl 2-[(2-cyanophenyl)sulfonyl-[(3R)-1,1-dioxothiolan-3-yl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[(2-cyanophenyl)sulfonyl-[(3R)-1,1-dioxothiolan-3-yl]amino]acetate
PubChem CID31853686
Molecular FormulaC14H16N2O6S2
Molecular Weight372.42 g/mol
Exact Mass372.04
IUPAC Namemethyl 2-[(2-cyanophenyl)sulfonyl-[(3R)-1,1-dioxothiolan-3-yl]amino]acetate
SMILESCOC(=O)CN([C@@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccccc1C#N
InChIInChI=1S/C14H16N2O6S2/c1-22-14(17)9-16(12-6-7-23(18,19)10-12)24(20,21)13-5-3-2-4-11(13)8-15/h2-5,12H,6-7,9-10H2,1H3/t12-/m1/s1
InChIKeyLHELADYADHMZPT-GFCCVEGCSA-N
XLogP-0.09
TPSA121.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 5-0.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 2-[(2-cyanophenyl)sulfonyl-[(3R)-1,1-dioxothiolan-3-yl]amino]acetate with MolForge

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Related Compounds

N-(2-cyanophenyl)-2-[(1,1-dioxothiolan-3-yl)-methylsulfonylamino]acetamide
CID 113152434
2-bromo-N-(1,1-dioxothiolan-3-yl)-N-ethylbenzenesulfonamide
CID 51169210
2-[[(3R)-1,1-dioxothiolan-3-yl]-(4-methoxyphenyl)sulfonylamino]acetic acid
CID 129360384
2-[(2-cyanophenyl)methyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 60838541
2-cyano-N-cyclopropyl-N-methylbenzenesulfonamide
CID 43247485
methyl 2-[(1,1-dioxothiolan-3-yl)-(2-phenoxyacetyl)amino]acetate
CID 43839656
methyl 2-[[(3R)-1,1-dioxothiolan-3-yl]-(2-phenoxyacetyl)amino]acetate
CID 39884568
methyl 2-[acetyl-[(3R)-1,1-dioxothiolan-3-yl]amino]acetate
CID 39884592
methyl 2-[[2-(2-chlorophenyl)acetyl]-(1,1-dioxothiolan-3-yl)amino]acetate
CID 43839661
2-(2-cyanophenoxy)-N-cyclopropyl-N-(1,1-dioxothiolan-3-yl)acetamide
CID 60602307
[2-[[(2S)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(2-cyanophenoxy)acetate
CID 9276171
2-cyano-N-ethyl-N-pyrrolidin-3-ylbenzenesulfonamide
CID 55205910

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-cyanophenyl)sulfonyl-[(3R)-1,1-dioxothiolan-3-yl]amino]acetate?
The IUPAC name of methyl 2-[(2-cyanophenyl)sulfonyl-[(3R)-1,1-dioxothiolan-3-yl]amino]acetate (CID 31853686) is methyl 2-[(2-cyanophenyl)sulfonyl-[(3R)-1,1-dioxothiolan-3-yl]amino]acetate.
What is the SMILES notation for methyl 2-[(2-cyanophenyl)sulfonyl-[(3R)-1,1-dioxothiolan-3-yl]amino]acetate?
The canonical SMILES for methyl 2-[(2-cyanophenyl)sulfonyl-[(3R)-1,1-dioxothiolan-3-yl]amino]acetate is COC(=O)CN([C@@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccccc1C#N.
What is the InChIKey of methyl 2-[(2-cyanophenyl)sulfonyl-[(3R)-1,1-dioxothiolan-3-yl]amino]acetate?
The InChIKey is LHELADYADHMZPT-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H16N2O6S2/c1-22-14(17)9-16(12-6-7-23(18,19)10-12)24(20,21)13-5-3-2-4-11(13)8-15/h2-5,12H,6-7,9-10H2,1H3/t12-/m1/s1.
What are the key properties of methyl 2-[(2-cyanophenyl)sulfonyl-[(3R)-1,1-dioxothiolan-3-yl]amino]acetate?
methyl 2-[(2-cyanophenyl)sulfonyl-[(3R)-1,1-dioxothiolan-3-yl]amino]acetate has a molecular weight of 372.42 g/mol, XLogP of -0.09, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-cyanophenyl)sulfonyl-[(3R)-1,1-dioxothiolan-3-yl]amino]acetate is sourced from PubChem (CID 31853686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).