N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-(3-phenylpropylsulfonyl)acetamide

C21H24N2O3S2 — CID 46460118

IUPACN-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-(3-phenylpropylsulfonyl)acetamide
SMILESN#Cc1ccccc1CSCCNC(=O)CS(=O)(=O)CCCc1ccccc1
InChIInChI=1S/C21H24N2O3S2/c22-15-19-10-4-5-11-20(19)16-27-13-12-23-21(24)17-28(25,26)14-6-9-18-7-2-1-3-8-18/h1-5,7-8,10-11H,6,9,12-14,16-17H2,(H,23,24)
InChIKeyQGQDUWRDZQTTOY-UHFFFAOYSA-N
MW416.57 g/mol
LogP2.96
Rot. Bonds11

About N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-(3-phenylpropylsulfonyl)acetamide

N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-(3-phenylpropylsulfonyl)acetamide (PubChem CID 46460118) has the molecular formula C21H24N2O3S2 and a molecular weight of 416.57 g/mol. Its IUPAC name is N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-(3-phenylpropylsulfonyl)acetamide.

Molecular Properties

Compound NameN-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-(3-phenylpropylsulfonyl)acetamide
PubChem CID46460118
Molecular FormulaC21H24N2O3S2
Molecular Weight416.57 g/mol
Exact Mass416.12
IUPAC NameN-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-(3-phenylpropylsulfonyl)acetamide
SMILESN#Cc1ccccc1CSCCNC(=O)CS(=O)(=O)CCCc1ccccc1
InChIInChI=1S/C21H24N2O3S2/c22-15-19-10-4-5-11-20(19)16-27-13-12-23-21(24)17-28(25,26)14-6-9-18-7-2-1-3-8-18/h1-5,7-8,10-11H,6,9,12-14,16-17H2,(H,23,24)
InChIKeyQGQDUWRDZQTTOY-UHFFFAOYSA-N
XLogP2.96
TPSA87.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.57
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-phenylsulfanylacetamide
CID 8757140
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-(2-hydroxyphenyl)propanamide
CID 46653285
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-(4-methylphenyl)sulfonylpropanamide
CID 8757103
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-[4-(diethylsulfamoyl)phenyl]propanamide
CID 46448957
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-[(4-fluorophenyl)methylsulfanyl]acetamide
CID 24548844
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-(4-ethylphenoxy)acetamide
CID 8757102
1-benzyl-3-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-1-prop-2-enylurea
CID 112832255
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-(3,5-dimethylphenoxy)acetamide
CID 8757095
N-benzyl-2-[(2-cyanophenyl)methylsulfanyl]acetamide
CID 8967089
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-pyridin-4-ylsulfanylacetamide
CID 51197452
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-4-(1,3-dioxoisoindol-2-yl)butanamide
CID 8757092
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-(2,4,6-trimethylphenoxy)acetamide
CID 8757113

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-(3-phenylpropylsulfonyl)acetamide?
The IUPAC name of N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-(3-phenylpropylsulfonyl)acetamide (CID 46460118) is N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-(3-phenylpropylsulfonyl)acetamide.
What is the SMILES notation for N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-(3-phenylpropylsulfonyl)acetamide?
The canonical SMILES for N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-(3-phenylpropylsulfonyl)acetamide is N#Cc1ccccc1CSCCNC(=O)CS(=O)(=O)CCCc1ccccc1.
What is the InChIKey of N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-(3-phenylpropylsulfonyl)acetamide?
The InChIKey is QGQDUWRDZQTTOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3S2/c22-15-19-10-4-5-11-20(19)16-27-13-12-23-21(24)17-28(25,26)14-6-9-18-7-2-1-3-8-18/h1-5,7-8,10-11H,6,9,12-14,16-17H2,(H,23,24).
What are the key properties of N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-(3-phenylpropylsulfonyl)acetamide?
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-(3-phenylpropylsulfonyl)acetamide has a molecular weight of 416.57 g/mol, XLogP of 2.96, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-(3-phenylpropylsulfonyl)acetamide is sourced from PubChem (CID 46460118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).