[4-(1,3-dithiolan-2-yl)phenyl] 3-(dimethylsulfamoyl)benzoate

C18H19NO4S3 — CID 7581328

IUPAC[4-(1,3-dithiolan-2-yl)phenyl] 3-(dimethylsulfamoyl)benzoate
SMILESCN(C)S(=O)(=O)c1cccc(C(=O)Oc2ccc(C3SCCS3)cc2)c1
InChIInChI=1S/C18H19NO4S3/c1-19(2)26(21,22)16-5-3-4-14(12-16)17(20)23-15-8-6-13(7-9-15)18-24-10-11-25-18/h3-9,12,18H,10-11H2,1-2H3
InChIKeyRJMLVRCJEHPVKD-UHFFFAOYSA-N
MW409.55 g/mol
LogP3.63
Rot. Bonds5

About [4-(1,3-dithiolan-2-yl)phenyl] 3-(dimethylsulfamoyl)benzoate

[4-(1,3-dithiolan-2-yl)phenyl] 3-(dimethylsulfamoyl)benzoate (PubChem CID 7581328) has the molecular formula C18H19NO4S3 and a molecular weight of 409.55 g/mol. Its IUPAC name is [4-(1,3-dithiolan-2-yl)phenyl] 3-(dimethylsulfamoyl)benzoate.

Molecular Properties

Compound Name[4-(1,3-dithiolan-2-yl)phenyl] 3-(dimethylsulfamoyl)benzoate
PubChem CID7581328
Molecular FormulaC18H19NO4S3
Molecular Weight409.55 g/mol
Exact Mass409.05
IUPAC Name[4-(1,3-dithiolan-2-yl)phenyl] 3-(dimethylsulfamoyl)benzoate
SMILESCN(C)S(=O)(=O)c1cccc(C(=O)Oc2ccc(C3SCCS3)cc2)c1
InChIInChI=1S/C18H19NO4S3/c1-19(2)26(21,22)16-5-3-4-14(12-16)17(20)23-15-8-6-13(7-9-15)18-24-10-11-25-18/h3-9,12,18H,10-11H2,1-2H3
InChIKeyRJMLVRCJEHPVKD-UHFFFAOYSA-N
XLogP3.63
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.55
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4-fluorophenyl) 3-(dimethylsulfamoyl)benzoate
CID 8764876
(3-bromophenyl) 3-(dimethylsulfamoyl)benzoate
CID 8017745
(4-butoxycarbonylphenyl) 3-(dimethylsulfamoyl)benzoate
CID 8802721
(2,6-dimethylphenyl) 3-(dimethylsulfamoyl)benzoate
CID 3946899
(4-methoxycarbonylphenyl) 3-[methyl(propan-2-yl)sulfamoyl]benzoate
CID 8961302
(4-chloro-2,6-dimethylphenyl) 3-(dimethylsulfamoyl)benzoate
CID 8914010
(4-methoxycarbonylphenyl) 3-(diethylsulfamoyl)benzoate
CID 2678014
(4-chloro-2-methylphenyl) 3-(dimethylsulfamoyl)benzoate
CID 4812815
(4-chlorophenyl) 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate
CID 2667235
[(3S)-2-oxooxolan-3-yl] 3-(dimethylsulfamoyl)benzoate
CID 8763209
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-(dimethylsulfamoyl)benzoate
CID 7666884
(4-phenylmethoxyphenyl) 3-[methoxy(methyl)sulfamoyl]benzoate
CID 71902045

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-dithiolan-2-yl)phenyl] 3-(dimethylsulfamoyl)benzoate?
The IUPAC name of [4-(1,3-dithiolan-2-yl)phenyl] 3-(dimethylsulfamoyl)benzoate (CID 7581328) is [4-(1,3-dithiolan-2-yl)phenyl] 3-(dimethylsulfamoyl)benzoate.
What is the SMILES notation for [4-(1,3-dithiolan-2-yl)phenyl] 3-(dimethylsulfamoyl)benzoate?
The canonical SMILES for [4-(1,3-dithiolan-2-yl)phenyl] 3-(dimethylsulfamoyl)benzoate is CN(C)S(=O)(=O)c1cccc(C(=O)Oc2ccc(C3SCCS3)cc2)c1.
What is the InChIKey of [4-(1,3-dithiolan-2-yl)phenyl] 3-(dimethylsulfamoyl)benzoate?
The InChIKey is RJMLVRCJEHPVKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4S3/c1-19(2)26(21,22)16-5-3-4-14(12-16)17(20)23-15-8-6-13(7-9-15)18-24-10-11-25-18/h3-9,12,18H,10-11H2,1-2H3.
What are the key properties of [4-(1,3-dithiolan-2-yl)phenyl] 3-(dimethylsulfamoyl)benzoate?
[4-(1,3-dithiolan-2-yl)phenyl] 3-(dimethylsulfamoyl)benzoate has a molecular weight of 409.55 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-dithiolan-2-yl)phenyl] 3-(dimethylsulfamoyl)benzoate is sourced from PubChem (CID 7581328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).