[3-(diethylamino)phenyl] 4-(2-sulfanylethylcarbamoyloxymethyl)benzoate

C21H26N2O4S — CID 118535278

IUPAC[3-(diethylamino)phenyl] 4-(2-sulfanylethylcarbamoyloxymethyl)benzoate
SMILESCCN(CC)c1cccc(OC(=O)c2ccc(COC(=O)NCCS)cc2)c1
InChIInChI=1S/C21H26N2O4S/c1-3-23(4-2)18-6-5-7-19(14-18)27-20(24)17-10-8-16(9-11-17)15-26-21(25)22-12-13-28/h5-11,14,28H,3-4,12-13,15H2,1-2H3,(H,22,25)
InChIKeyYPEKCZOJPQWFIK-UHFFFAOYSA-N
MW402.52 g/mol
LogP3.91
Rot. Bonds9

About [3-(diethylamino)phenyl] 4-(2-sulfanylethylcarbamoyloxymethyl)benzoate

[3-(diethylamino)phenyl] 4-(2-sulfanylethylcarbamoyloxymethyl)benzoate (PubChem CID 118535278) has the molecular formula C21H26N2O4S and a molecular weight of 402.52 g/mol. Its IUPAC name is [3-(diethylamino)phenyl] 4-(2-sulfanylethylcarbamoyloxymethyl)benzoate.

Molecular Properties

Compound Name[3-(diethylamino)phenyl] 4-(2-sulfanylethylcarbamoyloxymethyl)benzoate
PubChem CID118535278
Molecular FormulaC21H26N2O4S
Molecular Weight402.52 g/mol
Exact Mass402.16
IUPAC Name[3-(diethylamino)phenyl] 4-(2-sulfanylethylcarbamoyloxymethyl)benzoate
SMILESCCN(CC)c1cccc(OC(=O)c2ccc(COC(=O)NCCS)cc2)c1
InChIInChI=1S/C21H26N2O4S/c1-3-23(4-2)18-6-5-7-19(14-18)27-20(24)17-10-8-16(9-11-17)15-26-21(25)22-12-13-28/h5-11,14,28H,3-4,12-13,15H2,1-2H3,(H,22,25)
InChIKeyYPEKCZOJPQWFIK-UHFFFAOYSA-N
XLogP3.91
TPSA67.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[3-(diethylamino)phenyl] N-ethylcarbamate;iodomethane
CID 23621882
[3-(dimethylamino)phenyl] 4-(hydroxymethyl)benzoate
CID 118525315
(4-nitrophenyl)methyl N-(2-sulfanylethyl)carbamate
CID 3017625
[4-(phenylcarbamoyl)phenyl]methyl 4-(diethylamino)benzoate
CID 7665240
[5-(diethylamino)-2-methylphenyl] benzoate
CID 129225541
methyl 4-[2-(phenylmethoxycarbonylamino)ethoxymethyl]benzoate
CID 18928600
[4-(diethylamino)phenyl] benzoate
CID 67071301
benzyl N-[2-(4-ethylphenyl)ethyl]carbamate
CID 90974027
(3-fluorophenyl) 4-butylbenzoate
CID 91723741
[3-(propylamino)phenyl] 4-methylbenzoate
CID 82532455
2-(N-ethyl-3-phenylmethoxyanilino)-1-phenylethanone
CID 21420217
(6-carbamimidoylnaphthalen-2-yl) 4-(phenylmethoxycarbonylaminomethyl)benzoate
CID 13176887

Frequently Asked Questions

What is the IUPAC name of [3-(diethylamino)phenyl] 4-(2-sulfanylethylcarbamoyloxymethyl)benzoate?
The IUPAC name of [3-(diethylamino)phenyl] 4-(2-sulfanylethylcarbamoyloxymethyl)benzoate (CID 118535278) is [3-(diethylamino)phenyl] 4-(2-sulfanylethylcarbamoyloxymethyl)benzoate.
What is the SMILES notation for [3-(diethylamino)phenyl] 4-(2-sulfanylethylcarbamoyloxymethyl)benzoate?
The canonical SMILES for [3-(diethylamino)phenyl] 4-(2-sulfanylethylcarbamoyloxymethyl)benzoate is CCN(CC)c1cccc(OC(=O)c2ccc(COC(=O)NCCS)cc2)c1.
What is the InChIKey of [3-(diethylamino)phenyl] 4-(2-sulfanylethylcarbamoyloxymethyl)benzoate?
The InChIKey is YPEKCZOJPQWFIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4S/c1-3-23(4-2)18-6-5-7-19(14-18)27-20(24)17-10-8-16(9-11-17)15-26-21(25)22-12-13-28/h5-11,14,28H,3-4,12-13,15H2,1-2H3,(H,22,25).
What are the key properties of [3-(diethylamino)phenyl] 4-(2-sulfanylethylcarbamoyloxymethyl)benzoate?
[3-(diethylamino)phenyl] 4-(2-sulfanylethylcarbamoyloxymethyl)benzoate has a molecular weight of 402.52 g/mol, XLogP of 3.91, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(diethylamino)phenyl] 4-(2-sulfanylethylcarbamoyloxymethyl)benzoate is sourced from PubChem (CID 118535278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).