methyl 2-methyl-5-(2-phenylsulfanylethylsulfamoyl)benzoate

C17H19NO4S2 — CID 100695565

IUPACmethyl 2-methyl-5-(2-phenylsulfanylethylsulfamoyl)benzoate
SMILESCOC(=O)c1cc(S(=O)(=O)NCCSc2ccccc2)ccc1C
InChIInChI=1S/C17H19NO4S2/c1-13-8-9-15(12-16(13)17(19)22-2)24(20,21)18-10-11-23-14-6-4-3-5-7-14/h3-9,12,18H,10-11H2,1-2H3
InChIKeySKQGPYOCBCITHQ-UHFFFAOYSA-N
MW365.48 g/mol
LogP2.85
Rot. Bonds7

About methyl 2-methyl-5-(2-phenylsulfanylethylsulfamoyl)benzoate

methyl 2-methyl-5-(2-phenylsulfanylethylsulfamoyl)benzoate (PubChem CID 100695565) has the molecular formula C17H19NO4S2 and a molecular weight of 365.48 g/mol. Its IUPAC name is methyl 2-methyl-5-(2-phenylsulfanylethylsulfamoyl)benzoate.

Molecular Properties

Compound Namemethyl 2-methyl-5-(2-phenylsulfanylethylsulfamoyl)benzoate
PubChem CID100695565
Molecular FormulaC17H19NO4S2
Molecular Weight365.48 g/mol
Exact Mass365.08
IUPAC Namemethyl 2-methyl-5-(2-phenylsulfanylethylsulfamoyl)benzoate
SMILESCOC(=O)c1cc(S(=O)(=O)NCCSc2ccccc2)ccc1C
InChIInChI=1S/C17H19NO4S2/c1-13-8-9-15(12-16(13)17(19)22-2)24(20,21)18-10-11-23-14-6-4-3-5-7-14/h3-9,12,18H,10-11H2,1-2H3
InChIKeySKQGPYOCBCITHQ-UHFFFAOYSA-N
XLogP2.85
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-methyl-5-(2-phenylsulfanylethylsulfamoyl)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 2-methyl-5-(propylsulfamoyl)benzoate
CID 95970856
methyl 5-[2-(2-methoxyethylamino)ethylsulfamoyl]-2-methylbenzoate
CID 120717694
methyl 2-ethyl-5-[2-[4-(trifluoromethoxy)phenyl]sulfanylethylsulfamoyl]benzoate;molecular hydrogen
CID 161044678
methyl 3-[2-(4-chlorophenyl)sulfanylethylsulfamoyl]benzoate
CID 31765421
methyl 2-methyl-5-[[(R)-(4-methylphenyl)-phenylmethyl]sulfamoyl]benzoate
CID 100570774
methyl 5-[2-(2,4-dimethylphenoxy)ethylsulfamoyl]-2-methylbenzoate
CID 100558556
N-[2-(4-ethylphenyl)sulfanylethyl]-3,4-dimethylbenzenesulfonamide
CID 141168989
4-methoxy-3-methyl-N-[2-(4-methylphenyl)sulfanylethyl]benzenesulfonamide
CID 2198100
3-nitro-N-(2-phenylsulfanylethyl)benzenesulfonamide
CID 2966893
methyl 5-(cyclohexylmethylsulfamoyl)-2-methylbenzoate
CID 100566433
5-(2-carbamoyloxyethylsulfamoyl)-2-methylbenzoic acid
CID 83202818
methyl 2-methyl-5-[methyl(phenyl)sulfamoyl]benzoate
CID 95970846

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-5-(2-phenylsulfanylethylsulfamoyl)benzoate?
The IUPAC name of methyl 2-methyl-5-(2-phenylsulfanylethylsulfamoyl)benzoate (CID 100695565) is methyl 2-methyl-5-(2-phenylsulfanylethylsulfamoyl)benzoate.
What is the SMILES notation for methyl 2-methyl-5-(2-phenylsulfanylethylsulfamoyl)benzoate?
The canonical SMILES for methyl 2-methyl-5-(2-phenylsulfanylethylsulfamoyl)benzoate is COC(=O)c1cc(S(=O)(=O)NCCSc2ccccc2)ccc1C.
What is the InChIKey of methyl 2-methyl-5-(2-phenylsulfanylethylsulfamoyl)benzoate?
The InChIKey is SKQGPYOCBCITHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4S2/c1-13-8-9-15(12-16(13)17(19)22-2)24(20,21)18-10-11-23-14-6-4-3-5-7-14/h3-9,12,18H,10-11H2,1-2H3.
What are the key properties of methyl 2-methyl-5-(2-phenylsulfanylethylsulfamoyl)benzoate?
methyl 2-methyl-5-(2-phenylsulfanylethylsulfamoyl)benzoate has a molecular weight of 365.48 g/mol, XLogP of 2.85, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-5-(2-phenylsulfanylethylsulfamoyl)benzoate is sourced from PubChem (CID 100695565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).