methyl 2-[(2-benzylsulfanylacetyl)amino]-4,4,6-trichlorocyclohexa-1,5-diene-1-carboxylate

C17H16Cl3NO3S — CID 67726588

IUPACmethyl 2-[(2-benzylsulfanylacetyl)amino]-4,4,6-trichlorocyclohexa-1,5-diene-1-carboxylate
SMILESCOC(=O)C1=C(NC(=O)CSCc2ccccc2)CC(Cl)(Cl)C=C1Cl
InChIInChI=1S/C17H16Cl3NO3S/c1-24-16(23)15-12(18)7-17(19,20)8-13(15)21-14(22)10-25-9-11-5-3-2-4-6-11/h2-7H,8-10H2,1H3,(H,21,22)
InChIKeyCUZSFZUBCUXSBQ-UHFFFAOYSA-N
MW420.75 g/mol
LogP4.16
Rot. Bonds6

About methyl 2-[(2-benzylsulfanylacetyl)amino]-4,4,6-trichlorocyclohexa-1,5-diene-1-carboxylate

methyl 2-[(2-benzylsulfanylacetyl)amino]-4,4,6-trichlorocyclohexa-1,5-diene-1-carboxylate (PubChem CID 67726588) has the molecular formula C17H16Cl3NO3S and a molecular weight of 420.75 g/mol. Its IUPAC name is methyl 2-[(2-benzylsulfanylacetyl)amino]-4,4,6-trichlorocyclohexa-1,5-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(2-benzylsulfanylacetyl)amino]-4,4,6-trichlorocyclohexa-1,5-diene-1-carboxylate
PubChem CID67726588
Molecular FormulaC17H16Cl3NO3S
Molecular Weight420.75 g/mol
Exact Mass418.99
IUPAC Namemethyl 2-[(2-benzylsulfanylacetyl)amino]-4,4,6-trichlorocyclohexa-1,5-diene-1-carboxylate
SMILESCOC(=O)C1=C(NC(=O)CSCc2ccccc2)CC(Cl)(Cl)C=C1Cl
InChIInChI=1S/C17H16Cl3NO3S/c1-24-16(23)15-12(18)7-17(19,20)8-13(15)21-14(22)10-25-9-11-5-3-2-4-6-11/h2-7H,8-10H2,1H3,(H,21,22)
InChIKeyCUZSFZUBCUXSBQ-UHFFFAOYSA-N
XLogP4.16
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.75
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-[(2-benzylsulfanylacetyl)amino]-4,4,6-trichlorocyclohexa-1,5-diene-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-benzylsulfanylacetyl)amino]-4,4,6-trichlorocyclohexa-1,5-diene-1-carboxylate?
The IUPAC name of methyl 2-[(2-benzylsulfanylacetyl)amino]-4,4,6-trichlorocyclohexa-1,5-diene-1-carboxylate (CID 67726588) is methyl 2-[(2-benzylsulfanylacetyl)amino]-4,4,6-trichlorocyclohexa-1,5-diene-1-carboxylate.
What is the SMILES notation for methyl 2-[(2-benzylsulfanylacetyl)amino]-4,4,6-trichlorocyclohexa-1,5-diene-1-carboxylate?
The canonical SMILES for methyl 2-[(2-benzylsulfanylacetyl)amino]-4,4,6-trichlorocyclohexa-1,5-diene-1-carboxylate is COC(=O)C1=C(NC(=O)CSCc2ccccc2)CC(Cl)(Cl)C=C1Cl.
What is the InChIKey of methyl 2-[(2-benzylsulfanylacetyl)amino]-4,4,6-trichlorocyclohexa-1,5-diene-1-carboxylate?
The InChIKey is CUZSFZUBCUXSBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl3NO3S/c1-24-16(23)15-12(18)7-17(19,20)8-13(15)21-14(22)10-25-9-11-5-3-2-4-6-11/h2-7H,8-10H2,1H3,(H,21,22).
What are the key properties of methyl 2-[(2-benzylsulfanylacetyl)amino]-4,4,6-trichlorocyclohexa-1,5-diene-1-carboxylate?
methyl 2-[(2-benzylsulfanylacetyl)amino]-4,4,6-trichlorocyclohexa-1,5-diene-1-carboxylate has a molecular weight of 420.75 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-benzylsulfanylacetyl)amino]-4,4,6-trichlorocyclohexa-1,5-diene-1-carboxylate is sourced from PubChem (CID 67726588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).