2-(4-aminobutylsulfanyl)-N-(2-chlorophenyl)propanamide

C13H19ClN2OS — CID 82180215

IUPAC2-(4-aminobutylsulfanyl)-N-(2-chlorophenyl)propanamide
SMILESCC(SCCCCN)C(=O)Nc1ccccc1Cl
InChIInChI=1S/C13H19ClN2OS/c1-10(18-9-5-4-8-15)13(17)16-12-7-3-2-6-11(12)14/h2-3,6-7,10H,4-5,8-9,15H2,1H3,(H,16,17)
InChIKeyIVIDLJDLLBQWQN-UHFFFAOYSA-N
MW286.83 g/mol
LogP3.14
Rot. Bonds7

About 2-(4-aminobutylsulfanyl)-N-(2-chlorophenyl)propanamide

2-(4-aminobutylsulfanyl)-N-(2-chlorophenyl)propanamide (PubChem CID 82180215) has the molecular formula C13H19ClN2OS and a molecular weight of 286.83 g/mol. Its IUPAC name is 2-(4-aminobutylsulfanyl)-N-(2-chlorophenyl)propanamide.

Molecular Properties

Compound Name2-(4-aminobutylsulfanyl)-N-(2-chlorophenyl)propanamide
PubChem CID82180215
Molecular FormulaC13H19ClN2OS
Molecular Weight286.83 g/mol
Exact Mass286.09
IUPAC Name2-(4-aminobutylsulfanyl)-N-(2-chlorophenyl)propanamide
SMILESCC(SCCCCN)C(=O)Nc1ccccc1Cl
InChIInChI=1S/C13H19ClN2OS/c1-10(18-9-5-4-8-15)13(17)16-12-7-3-2-6-11(12)14/h2-3,6-7,10H,4-5,8-9,15H2,1H3,(H,16,17)
InChIKeyIVIDLJDLLBQWQN-UHFFFAOYSA-N
XLogP3.14
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.83
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4-amino-2-chlorophenyl)-2-(3-hydroxypropylsulfanyl)propanamide
CID 66114719
2-butylsulfanyl-N-(2-methylsulfanylphenyl)propanamide
CID 78762081
2-(2-aminoethylsulfanyl)-N-(2-methoxyphenyl)propanamide
CID 82179913
2-amino-N-(2-chlorophenyl)propanamide
CID 24704539
(2S)-2-amino-N-(2-chlorophenyl)hexanamide
CID 103830834
2-butylsulfanyl-N-(2-phenylphenyl)propanamide
CID 112781235
(2R)-2-amino-N-(2-chlorophenyl)-4-methylsulfanylbutanamide
CID 104906824
2-(3-hydroxypropylsulfanyl)-N-(2-methoxyphenyl)propanamide
CID 82181810
(2R)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2-chlorophenyl)propanamide
CID 9160683
N-[2-[[(2R)-2-butylsulfanylpropanoyl]amino]phenyl]pyrrolidine-1-carboxamide
CID 94802493
2-butylsulfanyl-N-(2-chloro-4-methoxyphenyl)propanamide
CID 86857995
2-(2-aminoethylsulfanyl)-N-(3,5-dichlorophenyl)propanamide
CID 82179923

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminobutylsulfanyl)-N-(2-chlorophenyl)propanamide?
The IUPAC name of 2-(4-aminobutylsulfanyl)-N-(2-chlorophenyl)propanamide (CID 82180215) is 2-(4-aminobutylsulfanyl)-N-(2-chlorophenyl)propanamide.
What is the SMILES notation for 2-(4-aminobutylsulfanyl)-N-(2-chlorophenyl)propanamide?
The canonical SMILES for 2-(4-aminobutylsulfanyl)-N-(2-chlorophenyl)propanamide is CC(SCCCCN)C(=O)Nc1ccccc1Cl.
What is the InChIKey of 2-(4-aminobutylsulfanyl)-N-(2-chlorophenyl)propanamide?
The InChIKey is IVIDLJDLLBQWQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2OS/c1-10(18-9-5-4-8-15)13(17)16-12-7-3-2-6-11(12)14/h2-3,6-7,10H,4-5,8-9,15H2,1H3,(H,16,17).
What are the key properties of 2-(4-aminobutylsulfanyl)-N-(2-chlorophenyl)propanamide?
2-(4-aminobutylsulfanyl)-N-(2-chlorophenyl)propanamide has a molecular weight of 286.83 g/mol, XLogP of 3.14, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminobutylsulfanyl)-N-(2-chlorophenyl)propanamide is sourced from PubChem (CID 82180215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).