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

C18H20ClNO4S2 — CID 43909343

IUPACmethyl 4-[2-[(3-chlorophenyl)methylsulfanyl]ethylsulfamoylmethyl]benzoate
SMILESCOC(=O)c1ccc(CS(=O)(=O)NCCSCc2cccc(Cl)c2)cc1
InChIInChI=1S/C18H20ClNO4S2/c1-24-18(21)16-7-5-14(6-8-16)13-26(22,23)20-9-10-25-12-15-3-2-4-17(19)11-15/h2-8,11,20H,9-10,12-13H2,1H3
InChIKeyQIXKTWCUIUZTDH-UHFFFAOYSA-N
MW413.95 g/mol
LogP3.48
Rot. Bonds9

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

methyl 4-[2-[(3-chlorophenyl)methylsulfanyl]ethylsulfamoylmethyl]benzoate (PubChem CID 43909343) has the molecular formula C18H20ClNO4S2 and a molecular weight of 413.95 g/mol. Its IUPAC name is methyl 4-[2-[(3-chlorophenyl)methylsulfanyl]ethylsulfamoylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[(3-chlorophenyl)methylsulfanyl]ethylsulfamoylmethyl]benzoate
PubChem CID43909343
Molecular FormulaC18H20ClNO4S2
Molecular Weight413.95 g/mol
Exact Mass413.05
IUPAC Namemethyl 4-[2-[(3-chlorophenyl)methylsulfanyl]ethylsulfamoylmethyl]benzoate
SMILESCOC(=O)c1ccc(CS(=O)(=O)NCCSCc2cccc(Cl)c2)cc1
InChIInChI=1S/C18H20ClNO4S2/c1-24-18(21)16-7-5-14(6-8-16)13-26(22,23)20-9-10-25-12-15-3-2-4-17(19)11-15/h2-8,11,20H,9-10,12-13H2,1H3
InChIKeyQIXKTWCUIUZTDH-UHFFFAOYSA-N
XLogP3.48
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.95
LogP ≤ 53.48
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-[(3,4-dichlorophenyl)methylsulfanyl]ethylsulfamoylmethyl]benzoate
CID 38012048
methyl 4-(2-cyclopentylsulfanylethylsulfamoylmethyl)benzoate
CID 100751712
2,5-dichloro-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]benzenesulfonamide
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methyl 4-[[[N-[(3-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzoate
CID 111162309
N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-4-fluorobenzenesulfonamide
CID 3291034
4-bromo-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]benzenesulfonamide
CID 2274954
methyl 4-[(4-chlorophenyl)sulfamoylmethyl]benzoate
CID 92683512
(2R)-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-(4-methoxy-N-methylsulfonylanilino)propanamide
CID 2283435
methyl 4-(naphthalen-1-ylmethylsulfamoylmethyl)benzoate
CID 95045239
N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-4-fluoro-2-methylbenzenesulfonamide
CID 100690126
2-(3-chlorophenyl)-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]acetamide
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methyl 4-[[(2R)-2-hydroxypropyl]sulfamoylmethyl]benzoate
CID 83030316

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[(3-chlorophenyl)methylsulfanyl]ethylsulfamoylmethyl]benzoate?
The IUPAC name of methyl 4-[2-[(3-chlorophenyl)methylsulfanyl]ethylsulfamoylmethyl]benzoate (CID 43909343) is methyl 4-[2-[(3-chlorophenyl)methylsulfanyl]ethylsulfamoylmethyl]benzoate.
What is the SMILES notation for methyl 4-[2-[(3-chlorophenyl)methylsulfanyl]ethylsulfamoylmethyl]benzoate?
The canonical SMILES for methyl 4-[2-[(3-chlorophenyl)methylsulfanyl]ethylsulfamoylmethyl]benzoate is COC(=O)c1ccc(CS(=O)(=O)NCCSCc2cccc(Cl)c2)cc1.
What is the InChIKey of methyl 4-[2-[(3-chlorophenyl)methylsulfanyl]ethylsulfamoylmethyl]benzoate?
The InChIKey is QIXKTWCUIUZTDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClNO4S2/c1-24-18(21)16-7-5-14(6-8-16)13-26(22,23)20-9-10-25-12-15-3-2-4-17(19)11-15/h2-8,11,20H,9-10,12-13H2,1H3.
What are the key properties of methyl 4-[2-[(3-chlorophenyl)methylsulfanyl]ethylsulfamoylmethyl]benzoate?
methyl 4-[2-[(3-chlorophenyl)methylsulfanyl]ethylsulfamoylmethyl]benzoate has a molecular weight of 413.95 g/mol, XLogP of 3.48, 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-chlorophenyl)methylsulfanyl]ethylsulfamoylmethyl]benzoate is sourced from PubChem (CID 43909343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).