methyl 4-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethylsulfamoylmethyl]benzoate

C18H19Cl2NO4S2 — CID 38012048

IUPACmethyl 4-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethylsulfamoylmethyl]benzoate
SMILESCOC(=O)c1ccc(CS(=O)(=O)NCCSCc2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C18H19Cl2NO4S2/c1-25-18(22)15-5-2-13(3-6-15)12-27(23,24)21-8-9-26-11-14-4-7-16(19)17(20)10-14/h2-7,10,21H,8-9,11-12H2,1H3
InChIKeyURKDVCGJEHMYAJ-UHFFFAOYSA-N
MW448.39 g/mol
LogP4.13
Rot. Bonds9

About methyl 4-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethylsulfamoylmethyl]benzoate

methyl 4-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethylsulfamoylmethyl]benzoate (PubChem CID 38012048) has the molecular formula C18H19Cl2NO4S2 and a molecular weight of 448.39 g/mol. Its IUPAC name is methyl 4-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethylsulfamoylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethylsulfamoylmethyl]benzoate
PubChem CID38012048
Molecular FormulaC18H19Cl2NO4S2
Molecular Weight448.39 g/mol
Exact Mass447.01
IUPAC Namemethyl 4-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethylsulfamoylmethyl]benzoate
SMILESCOC(=O)c1ccc(CS(=O)(=O)NCCSCc2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C18H19Cl2NO4S2/c1-25-18(22)15-5-2-13(3-6-15)12-27(23,24)21-8-9-26-11-14-4-7-16(19)17(20)10-14/h2-7,10,21H,8-9,11-12H2,1H3
InChIKeyURKDVCGJEHMYAJ-UHFFFAOYSA-N
XLogP4.13
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.39
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[2-[(3-chlorophenyl)methylsulfanyl]ethylsulfamoylmethyl]benzoate
CID 43909343
methyl 4-[[(3,4-dichlorophenyl)methyl-methylsulfamoyl]methyl]benzoate
CID 112822994
methyl 4-(2-cyclopentylsulfanylethylsulfamoylmethyl)benzoate
CID 100751712
methyl 4-chloro-3-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]benzoate
CID 92681215
3-bromo-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-4-methoxybenzenesulfonamide
CID 2287405
N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-4-(piperidin-1-ylsulfonylmethyl)benzamide
CID 99954898
4-bromo-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]benzamide
CID 2286732
methyl 4-[[(2R)-2-hydroxypropyl]sulfamoylmethyl]benzoate
CID 83030316
methyl 4-[(4-chlorophenyl)sulfamoylmethyl]benzoate
CID 92683512
3-[(3,4-dichlorophenyl)methylsulfonylamino]-2-hydroxy-2-methylpropanoic acid
CID 122071355
methyl 5-[[(3,4-dichlorophenyl)methylsulfonylamino]methyl]-2-methoxybenzoate
CID 56581815
1-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-3-(2-methoxyphenyl)urea
CID 100747065

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethylsulfamoylmethyl]benzoate?
The IUPAC name of methyl 4-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethylsulfamoylmethyl]benzoate (CID 38012048) is methyl 4-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethylsulfamoylmethyl]benzoate.
What is the SMILES notation for methyl 4-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethylsulfamoylmethyl]benzoate?
The canonical SMILES for methyl 4-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethylsulfamoylmethyl]benzoate is COC(=O)c1ccc(CS(=O)(=O)NCCSCc2ccc(Cl)c(Cl)c2)cc1.
What is the InChIKey of methyl 4-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethylsulfamoylmethyl]benzoate?
The InChIKey is URKDVCGJEHMYAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Cl2NO4S2/c1-25-18(22)15-5-2-13(3-6-15)12-27(23,24)21-8-9-26-11-14-4-7-16(19)17(20)10-14/h2-7,10,21H,8-9,11-12H2,1H3.
What are the key properties of methyl 4-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethylsulfamoylmethyl]benzoate?
methyl 4-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethylsulfamoylmethyl]benzoate has a molecular weight of 448.39 g/mol, XLogP of 4.13, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethylsulfamoylmethyl]benzoate is sourced from PubChem (CID 38012048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).