methyl 2-(N-phenoxycarbonylanilino)sulfanylbenzoate

C21H17NO4S — CID 54034535

IUPACmethyl 2-(N-phenoxycarbonylanilino)sulfanylbenzoate
SMILESCOC(=O)c1ccccc1SN(C(=O)Oc1ccccc1)c1ccccc1
InChIInChI=1S/C21H17NO4S/c1-25-20(23)18-14-8-9-15-19(18)27-22(16-10-4-2-5-11-16)21(24)26-17-12-6-3-7-13-17/h2-15H,1H3
InChIKeyLHYZEAAEUPOSJT-UHFFFAOYSA-N
MW379.44 g/mol
LogP5.19
Rot. Bonds5

About methyl 2-(N-phenoxycarbonylanilino)sulfanylbenzoate

methyl 2-(N-phenoxycarbonylanilino)sulfanylbenzoate (PubChem CID 54034535) has the molecular formula C21H17NO4S and a molecular weight of 379.44 g/mol. Its IUPAC name is methyl 2-(N-phenoxycarbonylanilino)sulfanylbenzoate.

Molecular Properties

Compound Namemethyl 2-(N-phenoxycarbonylanilino)sulfanylbenzoate
PubChem CID54034535
Molecular FormulaC21H17NO4S
Molecular Weight379.44 g/mol
Exact Mass379.09
IUPAC Namemethyl 2-(N-phenoxycarbonylanilino)sulfanylbenzoate
SMILESCOC(=O)c1ccccc1SN(C(=O)Oc1ccccc1)c1ccccc1
InChIInChI=1S/C21H17NO4S/c1-25-20(23)18-14-8-9-15-19(18)27-22(16-10-4-2-5-11-16)21(24)26-17-12-6-3-7-13-17/h2-15H,1H3
InChIKeyLHYZEAAEUPOSJT-UHFFFAOYSA-N
XLogP5.19
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.44
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-(N-phenoxycarbonylanilino)sulfanylbenzoate with MolForge

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

Launch Full Analysis

Related Compounds

methyl 2-(diethylaminosulfanyl)benzoate
CID 101151358
methyl 2-(dimethylcarbamoylsulfanyl)benzoate
CID 21014334
carbonic acid;methyl 2-hydroxybenzoate;phenyl hydrogen carbonate
CID 159882393
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
methyl 3-[methyl(phenyl)carbamoyl]oxybenzoate
CID 71541824
methyl 2-(diphenylcarbamoyl)benzoate
CID 785922
dimethyl benzene-1,2-dicarboxylate;methane
CID 161056666
2-O,3-O,4-O,5-O-tetramethyl 1-O-phenyl benzene-1,2,3,4,5-pentacarboxylate
CID 45113312
methyl 2-[4-(2-methoxycarbonylphenyl)sulfanylbutylsulfanyl]benzoate
CID 139077715
methyl 2-(2-methylpropanoylsulfanyl)benzoate
CID 101020581
methyl 2-benzamidosulfanylbenzoate
CID 11778802
methyl 2-[1-(4-chlorophenoxy)-1-oxopropan-2-yl]sulfanylbenzoate
CID 70615300

Frequently Asked Questions

What is the IUPAC name of methyl 2-(N-phenoxycarbonylanilino)sulfanylbenzoate?
The IUPAC name of methyl 2-(N-phenoxycarbonylanilino)sulfanylbenzoate (CID 54034535) is methyl 2-(N-phenoxycarbonylanilino)sulfanylbenzoate.
What is the SMILES notation for methyl 2-(N-phenoxycarbonylanilino)sulfanylbenzoate?
The canonical SMILES for methyl 2-(N-phenoxycarbonylanilino)sulfanylbenzoate is COC(=O)c1ccccc1SN(C(=O)Oc1ccccc1)c1ccccc1.
What is the InChIKey of methyl 2-(N-phenoxycarbonylanilino)sulfanylbenzoate?
The InChIKey is LHYZEAAEUPOSJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO4S/c1-25-20(23)18-14-8-9-15-19(18)27-22(16-10-4-2-5-11-16)21(24)26-17-12-6-3-7-13-17/h2-15H,1H3.
What are the key properties of methyl 2-(N-phenoxycarbonylanilino)sulfanylbenzoate?
methyl 2-(N-phenoxycarbonylanilino)sulfanylbenzoate has a molecular weight of 379.44 g/mol, XLogP of 5.19, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(N-phenoxycarbonylanilino)sulfanylbenzoate is sourced from PubChem (CID 54034535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).