N-[2-(3,4-dihydroxyphenyl)ethyl]-2-phenyl-2-phenylsulfanylacetamide

C22H21NO3S — CID 4043890

IUPACN-[2-(3,4-dihydroxyphenyl)ethyl]-2-phenyl-2-phenylsulfanylacetamide
SMILESO=C(NCCc1ccc(O)c(O)c1)C(Sc1ccccc1)c1ccccc1
InChIInChI=1S/C22H21NO3S/c24-19-12-11-16(15-20(19)25)13-14-23-22(26)21(17-7-3-1-4-8-17)27-18-9-5-2-6-10-18/h1-12,15,21,24-25H,13-14H2,(H,23,26)
InChIKeyPLJVVCVVLJRJAE-UHFFFAOYSA-N
MW379.48 g/mol
LogP4.29
Rot. Bonds7

About N-[2-(3,4-dihydroxyphenyl)ethyl]-2-phenyl-2-phenylsulfanylacetamide

N-[2-(3,4-dihydroxyphenyl)ethyl]-2-phenyl-2-phenylsulfanylacetamide (PubChem CID 4043890) has the molecular formula C22H21NO3S and a molecular weight of 379.48 g/mol. Its IUPAC name is N-[2-(3,4-dihydroxyphenyl)ethyl]-2-phenyl-2-phenylsulfanylacetamide.

Molecular Properties

Compound NameN-[2-(3,4-dihydroxyphenyl)ethyl]-2-phenyl-2-phenylsulfanylacetamide
PubChem CID4043890
Molecular FormulaC22H21NO3S
Molecular Weight379.48 g/mol
Exact Mass379.12
IUPAC NameN-[2-(3,4-dihydroxyphenyl)ethyl]-2-phenyl-2-phenylsulfanylacetamide
SMILESO=C(NCCc1ccc(O)c(O)c1)C(Sc1ccccc1)c1ccccc1
InChIInChI=1S/C22H21NO3S/c24-19-12-11-16(15-20(19)25)13-14-23-22(26)21(17-7-3-1-4-8-17)27-18-9-5-2-6-10-18/h1-12,15,21,24-25H,13-14H2,(H,23,26)
InChIKeyPLJVVCVVLJRJAE-UHFFFAOYSA-N
XLogP4.29
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.48
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-benzyl-2-phenyl-2-phenylsulfanylacetamide
CID 1371457
N-[2-(3,4-dihydroxyphenyl)ethyl]-2-hydroxypropanamide
CID 69294862
5-[(2-phenyl-2-phenylsulfanylacetyl)amino]pentanoic acid
CID 119234592
N-(2-phenoxyethyl)-2-phenyl-2-phenylsulfanylacetamide
CID 16547374
N-[2-(diethylamino)ethyl]-2-phenyl-2-phenylsulfanylacetamide
CID 112759820
N-[2-(3,4-dihydroxyphenyl)ethyl]benzamide
CID 4142764
2-phenyl-2-phenylsulfanyl-N-[(4-sulfamoylphenyl)methyl]acetamide
CID 2904729
2-(3,4-dihydroxyphenyl)-N-[2-(3,4-dihydroxyphenyl)ethyl]-2-hydroxyacetamide;2-(3,4-dihydroxyphenyl)-2-hydroxyacetic acid
CID 157283919
N-[2-(1-benzylimidazol-2-yl)ethyl]-2-phenyl-2-phenylsulfanylacetamide
CID 134027552
(2S)-2-phenyl-2-phenylsulfanyl-N-(2-quinolin-8-ylethyl)acetamide
CID 40798749
N-[2-(methylamino)propyl]-2-phenyl-2-phenylsulfanylacetamide;hydrochloride
CID 120831508
(2R)-N-ethyl-2-[[(2R)-2-phenyl-2-phenylsulfanylacetyl]amino]propanamide
CID 39964892

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dihydroxyphenyl)ethyl]-2-phenyl-2-phenylsulfanylacetamide?
The IUPAC name of N-[2-(3,4-dihydroxyphenyl)ethyl]-2-phenyl-2-phenylsulfanylacetamide (CID 4043890) is N-[2-(3,4-dihydroxyphenyl)ethyl]-2-phenyl-2-phenylsulfanylacetamide.
What is the SMILES notation for N-[2-(3,4-dihydroxyphenyl)ethyl]-2-phenyl-2-phenylsulfanylacetamide?
The canonical SMILES for N-[2-(3,4-dihydroxyphenyl)ethyl]-2-phenyl-2-phenylsulfanylacetamide is O=C(NCCc1ccc(O)c(O)c1)C(Sc1ccccc1)c1ccccc1.
What is the InChIKey of N-[2-(3,4-dihydroxyphenyl)ethyl]-2-phenyl-2-phenylsulfanylacetamide?
The InChIKey is PLJVVCVVLJRJAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO3S/c24-19-12-11-16(15-20(19)25)13-14-23-22(26)21(17-7-3-1-4-8-17)27-18-9-5-2-6-10-18/h1-12,15,21,24-25H,13-14H2,(H,23,26).
What are the key properties of N-[2-(3,4-dihydroxyphenyl)ethyl]-2-phenyl-2-phenylsulfanylacetamide?
N-[2-(3,4-dihydroxyphenyl)ethyl]-2-phenyl-2-phenylsulfanylacetamide has a molecular weight of 379.48 g/mol, XLogP of 4.29, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dihydroxyphenyl)ethyl]-2-phenyl-2-phenylsulfanylacetamide is sourced from PubChem (CID 4043890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).