N-(4-cyanophenyl)-4-(2-methylsulfonylethylsulfanyl)butanamide

C14H18N2O3S2 — CID 63658851

IUPACN-(4-cyanophenyl)-4-(2-methylsulfonylethylsulfanyl)butanamide
SMILESCS(=O)(=O)CCSCCCC(=O)Nc1ccc(C#N)cc1
InChIInChI=1S/C14H18N2O3S2/c1-21(18,19)10-9-20-8-2-3-14(17)16-13-6-4-12(11-15)5-7-13/h4-7H,2-3,8-10H2,1H3,(H,16,17)
InChIKeyNSYGJBONIBXUBV-UHFFFAOYSA-N
MW326.44 g/mol
LogP2.05
Rot. Bonds8

About N-(4-cyanophenyl)-4-(2-methylsulfonylethylsulfanyl)butanamide

N-(4-cyanophenyl)-4-(2-methylsulfonylethylsulfanyl)butanamide (PubChem CID 63658851) has the molecular formula C14H18N2O3S2 and a molecular weight of 326.44 g/mol. Its IUPAC name is N-(4-cyanophenyl)-4-(2-methylsulfonylethylsulfanyl)butanamide.

Molecular Properties

Compound NameN-(4-cyanophenyl)-4-(2-methylsulfonylethylsulfanyl)butanamide
PubChem CID63658851
Molecular FormulaC14H18N2O3S2
Molecular Weight326.44 g/mol
Exact Mass326.08
IUPAC NameN-(4-cyanophenyl)-4-(2-methylsulfonylethylsulfanyl)butanamide
SMILESCS(=O)(=O)CCSCCCC(=O)Nc1ccc(C#N)cc1
InChIInChI=1S/C14H18N2O3S2/c1-21(18,19)10-9-20-8-2-3-14(17)16-13-6-4-12(11-15)5-7-13/h4-7H,2-3,8-10H2,1H3,(H,16,17)
InChIKeyNSYGJBONIBXUBV-UHFFFAOYSA-N
XLogP2.05
TPSA87.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 52.05
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,N'-bis(4-cyanophenyl)pentanediamide
CID 730657
N-(4-cyanophenyl)pentanamide
CID 2162994
N-(4-cyanophenyl)-2-[methyl(2-methylsulfonylethyl)amino]acetamide
CID 78925005
methyl 4-(4-cyanoanilino)-4-oxobutanoate
CID 721957
3-(3-aminobutylsulfanyl)-N-(4-cyanophenyl)propanamide
CID 66232376
N-(2-cyanophenyl)-3-(2-methylsulfonylethylsulfanyl)propanamide
CID 63659032
N,N'-bis(4-cyanophenyl)propanediamide
CID 108956949
3-(4-cyano-N-methylsulfonylanilino)-N-(4-cyanophenyl)propanamide
CID 113147041
N-(4-cyanophenyl)-3-[methylsulfonyl(pentyl)amino]propanamide
CID 113141371
3-(benzenesulfonyl)-N-(4-cyanophenyl)propanamide
CID 17310101
4-(2-methylsulfonylethylsulfanyl)-N-(2,4,6-trimethylphenyl)butanamide
CID 47068848
4-butylsulfanyl-N-(3-cyanophenyl)butanamide
CID 43615804

Frequently Asked Questions

What is the IUPAC name of N-(4-cyanophenyl)-4-(2-methylsulfonylethylsulfanyl)butanamide?
The IUPAC name of N-(4-cyanophenyl)-4-(2-methylsulfonylethylsulfanyl)butanamide (CID 63658851) is N-(4-cyanophenyl)-4-(2-methylsulfonylethylsulfanyl)butanamide.
What is the SMILES notation for N-(4-cyanophenyl)-4-(2-methylsulfonylethylsulfanyl)butanamide?
The canonical SMILES for N-(4-cyanophenyl)-4-(2-methylsulfonylethylsulfanyl)butanamide is CS(=O)(=O)CCSCCCC(=O)Nc1ccc(C#N)cc1.
What is the InChIKey of N-(4-cyanophenyl)-4-(2-methylsulfonylethylsulfanyl)butanamide?
The InChIKey is NSYGJBONIBXUBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3S2/c1-21(18,19)10-9-20-8-2-3-14(17)16-13-6-4-12(11-15)5-7-13/h4-7H,2-3,8-10H2,1H3,(H,16,17).
What are the key properties of N-(4-cyanophenyl)-4-(2-methylsulfonylethylsulfanyl)butanamide?
N-(4-cyanophenyl)-4-(2-methylsulfonylethylsulfanyl)butanamide has a molecular weight of 326.44 g/mol, XLogP of 2.05, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyanophenyl)-4-(2-methylsulfonylethylsulfanyl)butanamide is sourced from PubChem (CID 63658851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).