methyl 4-(2-cyclopentylsulfanylethylsulfamoylmethyl)benzoate

C16H23NO4S2 — CID 100751712

IUPACmethyl 4-(2-cyclopentylsulfanylethylsulfamoylmethyl)benzoate
SMILESCOC(=O)c1ccc(CS(=O)(=O)NCCSC2CCCC2)cc1
InChIInChI=1S/C16H23NO4S2/c1-21-16(18)14-8-6-13(7-9-14)12-23(19,20)17-10-11-22-15-4-2-3-5-15/h6-9,15,17H,2-5,10-12H2,1H3
InChIKeyKSMFVKGEKRWZIE-UHFFFAOYSA-N
MW357.50 g/mol
LogP2.57
Rot. Bonds8

About methyl 4-(2-cyclopentylsulfanylethylsulfamoylmethyl)benzoate

methyl 4-(2-cyclopentylsulfanylethylsulfamoylmethyl)benzoate (PubChem CID 100751712) has the molecular formula C16H23NO4S2 and a molecular weight of 357.50 g/mol. Its IUPAC name is methyl 4-(2-cyclopentylsulfanylethylsulfamoylmethyl)benzoate.

Molecular Properties

Compound Namemethyl 4-(2-cyclopentylsulfanylethylsulfamoylmethyl)benzoate
PubChem CID100751712
Molecular FormulaC16H23NO4S2
Molecular Weight357.50 g/mol
Exact Mass357.11
IUPAC Namemethyl 4-(2-cyclopentylsulfanylethylsulfamoylmethyl)benzoate
SMILESCOC(=O)c1ccc(CS(=O)(=O)NCCSC2CCCC2)cc1
InChIInChI=1S/C16H23NO4S2/c1-21-16(18)14-8-6-13(7-9-14)12-23(19,20)17-10-11-22-15-4-2-3-5-15/h6-9,15,17H,2-5,10-12H2,1H3
InChIKeyKSMFVKGEKRWZIE-UHFFFAOYSA-N
XLogP2.57
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-(2-cyclopentylsulfanylethylsulfamoylmethyl)benzoate 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 4-[3-(2-ethylpiperidin-1-yl)propylsulfamoylmethyl]benzoate
CID 43885410
methyl 4-[3-(azepan-1-yl)propylsulfamoylmethyl]benzoate
CID 92675005
methyl 4-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethylsulfamoylmethyl]benzoate
CID 38012048
methyl 4-[[(2R)-2-hydroxypropyl]sulfamoylmethyl]benzoate
CID 83030316
methyl 4-[2-[(3-chlorophenyl)methylsulfanyl]ethylsulfamoylmethyl]benzoate
CID 43909343
methyl 4-[(2-aminocyclopropyl)sulfamoylmethyl]benzoate
CID 43597111
N-(2-cyclohexylsulfanylethyl)-4-(pyrrolidin-1-ylsulfonylmethyl)benzamide
CID 92676402
methyl 4-[[(3R)-piperidin-3-yl]sulfamoylmethyl]benzoate
CID 104645715
methyl 4-(2-cyclohexylethyl)benzoate
CID 134304144
4-(2-cyclopentylsulfanylethyl)benzoic acid
CID 67025898
methyl 4-(naphthalen-1-ylmethylsulfamoylmethyl)benzoate
CID 95045239
methyl 4-[3-(4-phenylpiperazin-1-yl)propylsulfamoylmethyl]benzoate
CID 140904101

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-cyclopentylsulfanylethylsulfamoylmethyl)benzoate?
The IUPAC name of methyl 4-(2-cyclopentylsulfanylethylsulfamoylmethyl)benzoate (CID 100751712) is methyl 4-(2-cyclopentylsulfanylethylsulfamoylmethyl)benzoate.
What is the SMILES notation for methyl 4-(2-cyclopentylsulfanylethylsulfamoylmethyl)benzoate?
The canonical SMILES for methyl 4-(2-cyclopentylsulfanylethylsulfamoylmethyl)benzoate is COC(=O)c1ccc(CS(=O)(=O)NCCSC2CCCC2)cc1.
What is the InChIKey of methyl 4-(2-cyclopentylsulfanylethylsulfamoylmethyl)benzoate?
The InChIKey is KSMFVKGEKRWZIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4S2/c1-21-16(18)14-8-6-13(7-9-14)12-23(19,20)17-10-11-22-15-4-2-3-5-15/h6-9,15,17H,2-5,10-12H2,1H3.
What are the key properties of methyl 4-(2-cyclopentylsulfanylethylsulfamoylmethyl)benzoate?
methyl 4-(2-cyclopentylsulfanylethylsulfamoylmethyl)benzoate has a molecular weight of 357.50 g/mol, XLogP of 2.57, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-cyclopentylsulfanylethylsulfamoylmethyl)benzoate is sourced from PubChem (CID 100751712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).