N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-[4-(diethylsulfamoyl)phenyl]propanamide

C23H29N3O3S2 — CID 46448957

IUPACN-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-[4-(diethylsulfamoyl)phenyl]propanamide
SMILESCCN(CC)S(=O)(=O)c1ccc(CCC(=O)NCCSCc2ccccc2C#N)cc1
InChIInChI=1S/C23H29N3O3S2/c1-3-26(4-2)31(28,29)22-12-9-19(10-13-22)11-14-23(27)25-15-16-30-18-21-8-6-5-7-20(21)17-24/h5-10,12-13H,3-4,11,14-16,18H2,1-2H3,(H,25,27)
InChIKeyHZKVMDOAZBLZBS-UHFFFAOYSA-N
MW459.64 g/mol
LogP3.57
Rot. Bonds12

About N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-[4-(diethylsulfamoyl)phenyl]propanamide

N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-[4-(diethylsulfamoyl)phenyl]propanamide (PubChem CID 46448957) has the molecular formula C23H29N3O3S2 and a molecular weight of 459.64 g/mol. Its IUPAC name is N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-[4-(diethylsulfamoyl)phenyl]propanamide.

Molecular Properties

Compound NameN-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-[4-(diethylsulfamoyl)phenyl]propanamide
PubChem CID46448957
Molecular FormulaC23H29N3O3S2
Molecular Weight459.64 g/mol
Exact Mass459.17
IUPAC NameN-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-[4-(diethylsulfamoyl)phenyl]propanamide
SMILESCCN(CC)S(=O)(=O)c1ccc(CCC(=O)NCCSCc2ccccc2C#N)cc1
InChIInChI=1S/C23H29N3O3S2/c1-3-26(4-2)31(28,29)22-12-9-19(10-13-22)11-14-23(27)25-15-16-30-18-21-8-6-5-7-20(21)17-24/h5-10,12-13H,3-4,11,14-16,18H2,1-2H3,(H,25,27)
InChIKeyHZKVMDOAZBLZBS-UHFFFAOYSA-N
XLogP3.57
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.64
LogP ≤ 53.57
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-(diethylsulfamoyl)benzamide
CID 24548866
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]-2-[(4-fluorophenyl)sulfonyl-methylamino]acetamide
CID 17467467
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-(4-ethylphenoxy)acetamide
CID 8757102
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-(3-phenylpropylsulfonyl)acetamide
CID 46460118
3-[4-(diethylsulfamoyl)phenyl]-N-(3-hydroxypropyl)propanamide
CID 78821548
N-[2-(diethylamino)ethyl]-3-[4-(diethylsulfamoyl)phenyl]propanamide
CID 55393884
N-[(2-chlorophenyl)methyl]-3-[4-(diethylsulfamoyl)phenyl]propanamide
CID 26244985
2-[(2-cyanophenyl)methylsulfanyl]-N-[3-(diethylsulfamoyl)phenyl]acetamide
CID 8967401
N-[[2-(diethylaminomethyl)phenyl]methyl]-3-[4-(diethylsulfamoyl)phenyl]propanamide
CID 31640298
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-[(4-fluorophenyl)methylsulfanyl]acetamide
CID 24548844

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-[4-(diethylsulfamoyl)phenyl]propanamide?
The IUPAC name of N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-[4-(diethylsulfamoyl)phenyl]propanamide (CID 46448957) is N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-[4-(diethylsulfamoyl)phenyl]propanamide.
What is the SMILES notation for N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-[4-(diethylsulfamoyl)phenyl]propanamide?
The canonical SMILES for N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-[4-(diethylsulfamoyl)phenyl]propanamide is CCN(CC)S(=O)(=O)c1ccc(CCC(=O)NCCSCc2ccccc2C#N)cc1.
What is the InChIKey of N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-[4-(diethylsulfamoyl)phenyl]propanamide?
The InChIKey is HZKVMDOAZBLZBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O3S2/c1-3-26(4-2)31(28,29)22-12-9-19(10-13-22)11-14-23(27)25-15-16-30-18-21-8-6-5-7-20(21)17-24/h5-10,12-13H,3-4,11,14-16,18H2,1-2H3,(H,25,27).
What are the key properties of N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-[4-(diethylsulfamoyl)phenyl]propanamide?
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-[4-(diethylsulfamoyl)phenyl]propanamide has a molecular weight of 459.64 g/mol, XLogP of 3.57, 12 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-[4-(diethylsulfamoyl)phenyl]propanamide is sourced from PubChem (CID 46448957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).