N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-(diethylsulfamoyl)benzamide

C21H25N3O3S2 — CID 24548866

IUPACN-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-(diethylsulfamoyl)benzamide
SMILESCCN(CC)S(=O)(=O)c1cccc(C(=O)NCCSCc2ccccc2C#N)c1
InChIInChI=1S/C21H25N3O3S2/c1-3-24(4-2)29(26,27)20-11-7-10-17(14-20)21(25)23-12-13-28-16-19-9-6-5-8-18(19)15-22/h5-11,14H,3-4,12-13,16H2,1-2H3,(H,23,25)
InChIKeyZDDYMXTUXCGESU-UHFFFAOYSA-N
MW431.58 g/mol
LogP3.25
Rot. Bonds10

About N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-(diethylsulfamoyl)benzamide

N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-(diethylsulfamoyl)benzamide (PubChem CID 24548866) has the molecular formula C21H25N3O3S2 and a molecular weight of 431.58 g/mol. Its IUPAC name is N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-(diethylsulfamoyl)benzamide.

Molecular Properties

Compound NameN-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-(diethylsulfamoyl)benzamide
PubChem CID24548866
Molecular FormulaC21H25N3O3S2
Molecular Weight431.58 g/mol
Exact Mass431.13
IUPAC NameN-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-(diethylsulfamoyl)benzamide
SMILESCCN(CC)S(=O)(=O)c1cccc(C(=O)NCCSCc2ccccc2C#N)c1
InChIInChI=1S/C21H25N3O3S2/c1-3-24(4-2)29(26,27)20-11-7-10-17(14-20)21(25)23-12-13-28-16-19-9-6-5-8-18(19)15-22/h5-11,14H,3-4,12-13,16H2,1-2H3,(H,23,25)
InChIKeyZDDYMXTUXCGESU-UHFFFAOYSA-N
XLogP3.25
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.58
LogP ≤ 53.25
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]-3-[4-(diethylsulfamoyl)phenyl]propanamide
CID 46448957
3-(dimethylsulfamoyl)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]benzamide
CID 51196838
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide
CID 46653351
2-[(2-cyanophenyl)methylsulfanyl]-N-[3-(diethylsulfamoyl)phenyl]acetamide
CID 8967401
3-(diethylsulfamoyl)-N-propylbenzamide
CID 2709423
4-chloro-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-methylsulfonylbenzamide
CID 17495051
3-(diethylsulfamoyl)-N-[2-(dimethylamino)ethyl]benzamide
CID 2196169
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-4-methoxybenzamide
CID 8757035
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2,3-dimethylbenzamide
CID 46653390
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]thiophene-3-carboxamide
CID 8757192
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 46819881
N-(2-benzylsulfanylethyl)-3-(ethylsulfamoyl)benzamide
CID 32965738

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-(diethylsulfamoyl)benzamide?
The IUPAC name of N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-(diethylsulfamoyl)benzamide (CID 24548866) is N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-(diethylsulfamoyl)benzamide.
What is the SMILES notation for N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-(diethylsulfamoyl)benzamide?
The canonical SMILES for N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-(diethylsulfamoyl)benzamide is CCN(CC)S(=O)(=O)c1cccc(C(=O)NCCSCc2ccccc2C#N)c1.
What is the InChIKey of N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-(diethylsulfamoyl)benzamide?
The InChIKey is ZDDYMXTUXCGESU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3S2/c1-3-24(4-2)29(26,27)20-11-7-10-17(14-20)21(25)23-12-13-28-16-19-9-6-5-8-18(19)15-22/h5-11,14H,3-4,12-13,16H2,1-2H3,(H,23,25).
What are the key properties of N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-(diethylsulfamoyl)benzamide?
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-(diethylsulfamoyl)benzamide has a molecular weight of 431.58 g/mol, XLogP of 3.25, 10 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]-3-(diethylsulfamoyl)benzamide is sourced from PubChem (CID 24548866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).