methyl 2-(benzenesulfonamido)-5-benzylsulfanylbenzoate

C21H19NO4S2 — CID 122622654

IUPACmethyl 2-(benzenesulfonamido)-5-benzylsulfanylbenzoate
SMILESCOC(=O)c1cc(SCc2ccccc2)ccc1NS(=O)(=O)c1ccccc1
InChIInChI=1S/C21H19NO4S2/c1-26-21(23)19-14-17(27-15-16-8-4-2-5-9-16)12-13-20(19)22-28(24,25)18-10-6-3-7-11-18/h2-14,22H,15H2,1H3
InChIKeyOFEMDAJDRSIJQY-UHFFFAOYSA-N
MW413.52 g/mol
LogP4.57
Rot. Bonds7

About methyl 2-(benzenesulfonamido)-5-benzylsulfanylbenzoate

methyl 2-(benzenesulfonamido)-5-benzylsulfanylbenzoate (PubChem CID 122622654) has the molecular formula C21H19NO4S2 and a molecular weight of 413.52 g/mol. Its IUPAC name is methyl 2-(benzenesulfonamido)-5-benzylsulfanylbenzoate.

Molecular Properties

Compound Namemethyl 2-(benzenesulfonamido)-5-benzylsulfanylbenzoate
PubChem CID122622654
Molecular FormulaC21H19NO4S2
Molecular Weight413.52 g/mol
Exact Mass413.08
IUPAC Namemethyl 2-(benzenesulfonamido)-5-benzylsulfanylbenzoate
SMILESCOC(=O)c1cc(SCc2ccccc2)ccc1NS(=O)(=O)c1ccccc1
InChIInChI=1S/C21H19NO4S2/c1-26-21(23)19-14-17(27-15-16-8-4-2-5-9-16)12-13-20(19)22-28(24,25)18-10-6-3-7-11-18/h2-14,22H,15H2,1H3
InChIKeyOFEMDAJDRSIJQY-UHFFFAOYSA-N
XLogP4.57
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-benzylsulfanyl-2-chlorophenyl)-4-chlorobenzenesulfonamide
CID 134124676
methyl 5-[3-benzyl-4-[(4-methylphenyl)sulfonylamino]phenoxy]-2-[(4-methylphenyl)sulfonylamino]benzoate
CID 59566236
methyl 5-(4-amino-3-benzylphenoxy)-2-[(4-methylphenyl)sulfonylamino]benzoate
CID 59566203
methyl 3-(benzenesulfonamido)-4-methoxybenzoate
CID 3804370
methyl 5-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfamoyl]-2-chlorobenzoate
CID 100724890
methyl 2-[(4-iodophenyl)sulfonylamino]benzoate
CID 43423372
3-acetyl-N-(2-benzylsulfanylphenyl)benzenesulfonamide
CID 8824193
methyl 2-[(4-methylphenyl)sulfonylamino]-5-[4-[(4-methylphenyl)sulfonylamino]-3-phenylphenoxy]benzoate
CID 59566214
methyl 2-[4-(phenylsulfanylmethyl)phenyl]benzoate
CID 141275398
methyl 3-[2-(benzenesulfonamido)-5-ethylphenyl]prop-2-enoate
CID 54155813
4-(benzenesulfonamido)-3-chloro-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]benzamide
CID 30396065
2-(benzenesulfonamido)-N-benzylbenzamide
CID 1320833

Frequently Asked Questions

What is the IUPAC name of methyl 2-(benzenesulfonamido)-5-benzylsulfanylbenzoate?
The IUPAC name of methyl 2-(benzenesulfonamido)-5-benzylsulfanylbenzoate (CID 122622654) is methyl 2-(benzenesulfonamido)-5-benzylsulfanylbenzoate.
What is the SMILES notation for methyl 2-(benzenesulfonamido)-5-benzylsulfanylbenzoate?
The canonical SMILES for methyl 2-(benzenesulfonamido)-5-benzylsulfanylbenzoate is COC(=O)c1cc(SCc2ccccc2)ccc1NS(=O)(=O)c1ccccc1.
What is the InChIKey of methyl 2-(benzenesulfonamido)-5-benzylsulfanylbenzoate?
The InChIKey is OFEMDAJDRSIJQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO4S2/c1-26-21(23)19-14-17(27-15-16-8-4-2-5-9-16)12-13-20(19)22-28(24,25)18-10-6-3-7-11-18/h2-14,22H,15H2,1H3.
What are the key properties of methyl 2-(benzenesulfonamido)-5-benzylsulfanylbenzoate?
methyl 2-(benzenesulfonamido)-5-benzylsulfanylbenzoate has a molecular weight of 413.52 g/mol, XLogP of 4.57, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(benzenesulfonamido)-5-benzylsulfanylbenzoate is sourced from PubChem (CID 122622654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).