N-(3-cyanophenyl)-4-(3-methoxypropylsulfinyl)butanamide

C15H20N2O3S — CID 64690023

IUPACN-(3-cyanophenyl)-4-(3-methoxypropylsulfinyl)butanamide
SMILESCOCCCS(=O)CCCC(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C15H20N2O3S/c1-20-8-4-10-21(19)9-3-7-15(18)17-14-6-2-5-13(11-14)12-16/h2,5-6,11H,3-4,7-10H2,1H3,(H,17,18)
InChIKeyQETUMYNEFDWGEQ-UHFFFAOYSA-N
MW308.40 g/mol
LogP2.06
Rot. Bonds9

About N-(3-cyanophenyl)-4-(3-methoxypropylsulfinyl)butanamide

N-(3-cyanophenyl)-4-(3-methoxypropylsulfinyl)butanamide (PubChem CID 64690023) has the molecular formula C15H20N2O3S and a molecular weight of 308.40 g/mol. Its IUPAC name is N-(3-cyanophenyl)-4-(3-methoxypropylsulfinyl)butanamide.

Molecular Properties

Compound NameN-(3-cyanophenyl)-4-(3-methoxypropylsulfinyl)butanamide
PubChem CID64690023
Molecular FormulaC15H20N2O3S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC NameN-(3-cyanophenyl)-4-(3-methoxypropylsulfinyl)butanamide
SMILESCOCCCS(=O)CCCC(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C15H20N2O3S/c1-20-8-4-10-21(19)9-3-7-15(18)17-14-6-2-5-13(11-14)12-16/h2,5-6,11H,3-4,7-10H2,1H3,(H,17,18)
InChIKeyQETUMYNEFDWGEQ-UHFFFAOYSA-N
XLogP2.06
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-cyanophenyl)-4-propylsulfinylbutanamide
CID 64690477
3-butylsulfinyl-N-(3-cyanophenyl)propanamide
CID 64692135
N-(3-cyanophenyl)-4-(2-methoxyethylsulfanyl)butanamide
CID 43446104
N-(3-cyanophenyl)octanamide
CID 4958584
methyl 3-[4-(3-cyanoanilino)-4-oxobutyl]sulfanylpropanoate
CID 43617799
N-(3-cyanophenyl)-3-[2-hydroxyethyl(2-methoxyethyl)amino]propanamide
CID 115666864
4-butylsulfanyl-N-(3-cyanophenyl)butanamide
CID 43615804
N-(3-cyanophenyl)-4-(3,4-dimethoxyphenyl)butanamide
CID 110428452
N-(3-cyanophenyl)-2-(2-methylsulfonylethylsulfinyl)acetamide
CID 64692063
[3-(3-cyanoanilino)-3-oxopropyl]phosphonic acid
CID 125478329
N-(3-cyanophenyl)-4-(2-cyclopropylethoxy)butanamide
CID 106201586
N-(3-cyanophenyl)-4-(2-methylpropylsulfanyl)butanamide
CID 28982247

Frequently Asked Questions

What is the IUPAC name of N-(3-cyanophenyl)-4-(3-methoxypropylsulfinyl)butanamide?
The IUPAC name of N-(3-cyanophenyl)-4-(3-methoxypropylsulfinyl)butanamide (CID 64690023) is N-(3-cyanophenyl)-4-(3-methoxypropylsulfinyl)butanamide.
What is the SMILES notation for N-(3-cyanophenyl)-4-(3-methoxypropylsulfinyl)butanamide?
The canonical SMILES for N-(3-cyanophenyl)-4-(3-methoxypropylsulfinyl)butanamide is COCCCS(=O)CCCC(=O)Nc1cccc(C#N)c1.
What is the InChIKey of N-(3-cyanophenyl)-4-(3-methoxypropylsulfinyl)butanamide?
The InChIKey is QETUMYNEFDWGEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3S/c1-20-8-4-10-21(19)9-3-7-15(18)17-14-6-2-5-13(11-14)12-16/h2,5-6,11H,3-4,7-10H2,1H3,(H,17,18).
What are the key properties of N-(3-cyanophenyl)-4-(3-methoxypropylsulfinyl)butanamide?
N-(3-cyanophenyl)-4-(3-methoxypropylsulfinyl)butanamide has a molecular weight of 308.40 g/mol, XLogP of 2.06, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyanophenyl)-4-(3-methoxypropylsulfinyl)butanamide is sourced from PubChem (CID 64690023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).