[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate

C15H14Cl2N2O3S — CID 7463249

IUPAC[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
SMILESC[C@@]1(C(=O)OCC(=O)Nc2ccccc2SCC#N)CC1(Cl)Cl
InChIInChI=1S/C15H14Cl2N2O3S/c1-14(9-15(14,16)17)13(21)22-8-12(20)19-10-4-2-3-5-11(10)23-7-6-18/h2-5H,7-9H2,1H3,(H,19,20)/t14-/m0/s1
InChIKeyKFQRSKIVPNNYAU-AWEZNQCLSA-N
MW373.26 g/mol
LogP3.37
Rot. Bonds6

About [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate

[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate (PubChem CID 7463249) has the molecular formula C15H14Cl2N2O3S and a molecular weight of 373.26 g/mol. Its IUPAC name is [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
PubChem CID7463249
Molecular FormulaC15H14Cl2N2O3S
Molecular Weight373.26 g/mol
Exact Mass372.01
IUPAC Name[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
SMILESC[C@@]1(C(=O)OCC(=O)Nc2ccccc2SCC#N)CC1(Cl)Cl
InChIInChI=1S/C15H14Cl2N2O3S/c1-14(9-15(14,16)17)13(21)22-8-12(20)19-10-4-2-3-5-11(10)23-7-6-18/h2-5H,7-9H2,1H3,(H,19,20)/t14-/m0/s1
InChIKeyKFQRSKIVPNNYAU-AWEZNQCLSA-N
XLogP3.37
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.26
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate with MolForge

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Related Compounds

[2-(2-methylanilino)-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 2466641
[2-oxo-2-(2-phenylanilino)ethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 8899306
[2-oxo-2-(2-propan-2-ylanilino)ethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 2425213
[2-oxo-2-(2-phenylanilino)ethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 8899301
[2-(2-carbamoylanilino)-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 4204868
[2-(2-acetylanilino)-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 46790009
4-O-[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7239639
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] cyclobutanecarboxylate
CID 7717374
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 3,5-dimethylbenzoate
CID 8536179
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2-methyl-2-phenylpropanoate
CID 7984732
[2-(2-benzylanilino)-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 7462991
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2-methoxybenzoate
CID 7485676

Frequently Asked Questions

What is the IUPAC name of [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate?
The IUPAC name of [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate (CID 7463249) is [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate.
What is the SMILES notation for [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate?
The canonical SMILES for [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate is C[C@@]1(C(=O)OCC(=O)Nc2ccccc2SCC#N)CC1(Cl)Cl.
What is the InChIKey of [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate?
The InChIKey is KFQRSKIVPNNYAU-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H14Cl2N2O3S/c1-14(9-15(14,16)17)13(21)22-8-12(20)19-10-4-2-3-5-11(10)23-7-6-18/h2-5H,7-9H2,1H3,(H,19,20)/t14-/m0/s1.
What are the key properties of [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate?
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate has a molecular weight of 373.26 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate is sourced from PubChem (CID 7463249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).