N-(1-benzylsulfanyl-2-oxo-2-phenylethyl)acetamide

C17H17NO2S — CID 71832889

IUPACN-(1-benzylsulfanyl-2-oxo-2-phenylethyl)acetamide
SMILESCC(=O)NC(SCc1ccccc1)C(=O)c1ccccc1
InChIInChI=1S/C17H17NO2S/c1-13(19)18-17(16(20)15-10-6-3-7-11-15)21-12-14-8-4-2-5-9-14/h2-11,17H,12H2,1H3,(H,18,19)
InChIKeyNKPWBLNCUKPMHC-UHFFFAOYSA-N
MW299.40 g/mol
LogP3.26
Rot. Bonds6

About N-(1-benzylsulfanyl-2-oxo-2-phenylethyl)acetamide

N-(1-benzylsulfanyl-2-oxo-2-phenylethyl)acetamide (PubChem CID 71832889) has the molecular formula C17H17NO2S and a molecular weight of 299.40 g/mol. Its IUPAC name is N-(1-benzylsulfanyl-2-oxo-2-phenylethyl)acetamide.

Molecular Properties

Compound NameN-(1-benzylsulfanyl-2-oxo-2-phenylethyl)acetamide
PubChem CID71832889
Molecular FormulaC17H17NO2S
Molecular Weight299.40 g/mol
Exact Mass299.10
IUPAC NameN-(1-benzylsulfanyl-2-oxo-2-phenylethyl)acetamide
SMILESCC(=O)NC(SCc1ccccc1)C(=O)c1ccccc1
InChIInChI=1S/C17H17NO2S/c1-13(19)18-17(16(20)15-10-6-3-7-11-15)21-12-14-8-4-2-5-9-14/h2-11,17H,12H2,1H3,(H,18,19)
InChIKeyNKPWBLNCUKPMHC-UHFFFAOYSA-N
XLogP3.26
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[1-benzylsulfanyl-2-(4-chlorophenyl)-2-oxoethyl]benzamide
CID 132932637
2-benzylsulfanyl-1-phenylbutan-1-one
CID 13220723
N-deuterio-N-[(2S)-1-oxo-1,3-diphenylpropan-2-yl]acetamide
CID 141364621
N-[3-(dibenzylamino)-1-oxo-1-phenylpropan-2-yl]acetamide
CID 90765591
(2S)-2-acetamido-3-oxo-3-phenylpropanoic acid
CID 70562426
N-[(1S)-1-chloro-2-oxo-2-phenylethyl]acetamide
CID 93494428
N-(2-benzylsulfanyl-1-phenylethyl)acetamide
CID 13447277
2-benzylsulfanyl-1-(4-ethylphenyl)propan-1-one
CID 43218535
2-acetamido-3-(benzyldisulfanyl)propanoic acid
CID 175403676
(2R)-2-acetamido-3-(benzyltrisulfanyl)propanoic acid
CID 88914982
2-[(4-chlorophenyl)methylsulfanyl]-1-phenylbutan-1-one
CID 114790780
N-[(1R)-2-oxo-2-phenyl-1-phenylsulfanylethyl]benzamide
CID 41097239

Frequently Asked Questions

What is the IUPAC name of N-(1-benzylsulfanyl-2-oxo-2-phenylethyl)acetamide?
The IUPAC name of N-(1-benzylsulfanyl-2-oxo-2-phenylethyl)acetamide (CID 71832889) is N-(1-benzylsulfanyl-2-oxo-2-phenylethyl)acetamide.
What is the SMILES notation for N-(1-benzylsulfanyl-2-oxo-2-phenylethyl)acetamide?
The canonical SMILES for N-(1-benzylsulfanyl-2-oxo-2-phenylethyl)acetamide is CC(=O)NC(SCc1ccccc1)C(=O)c1ccccc1.
What is the InChIKey of N-(1-benzylsulfanyl-2-oxo-2-phenylethyl)acetamide?
The InChIKey is NKPWBLNCUKPMHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO2S/c1-13(19)18-17(16(20)15-10-6-3-7-11-15)21-12-14-8-4-2-5-9-14/h2-11,17H,12H2,1H3,(H,18,19).
What are the key properties of N-(1-benzylsulfanyl-2-oxo-2-phenylethyl)acetamide?
N-(1-benzylsulfanyl-2-oxo-2-phenylethyl)acetamide has a molecular weight of 299.40 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylsulfanyl-2-oxo-2-phenylethyl)acetamide is sourced from PubChem (CID 71832889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).