2-amino-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-4-methylsulfonylbutanamide;hydrochloride

C14H22ClFN2O3S2 — CID 119956122

IUPAC2-amino-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-4-methylsulfonylbutanamide;hydrochloride
SMILESCS(=O)(=O)CCC(N)C(=O)NCCSCc1ccccc1F.Cl
InChIInChI=1S/C14H21FN2O3S2.ClH/c1-22(19,20)9-6-13(16)14(18)17-7-8-21-10-11-4-2-3-5-12(11)15;/h2-5,13H,6-10,16H2,1H3,(H,17,18);1H
InChIKeySDQDJSOFDAFCPF-UHFFFAOYSA-N
MW384.93 g/mol
LogP1.36
Rot. Bonds9

About 2-amino-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-4-methylsulfonylbutanamide;hydrochloride

2-amino-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-4-methylsulfonylbutanamide;hydrochloride (PubChem CID 119956122) has the molecular formula C14H22ClFN2O3S2 and a molecular weight of 384.93 g/mol. Its IUPAC name is 2-amino-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-4-methylsulfonylbutanamide;hydrochloride.

Molecular Properties

Compound Name2-amino-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-4-methylsulfonylbutanamide;hydrochloride
PubChem CID119956122
Molecular FormulaC14H22ClFN2O3S2
Molecular Weight384.93 g/mol
Exact Mass384.07
IUPAC Name2-amino-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-4-methylsulfonylbutanamide;hydrochloride
SMILESCS(=O)(=O)CCC(N)C(=O)NCCSCc1ccccc1F.Cl
InChIInChI=1S/C14H21FN2O3S2.ClH/c1-22(19,20)9-6-13(16)14(18)17-7-8-21-10-11-4-2-3-5-12(11)15;/h2-5,13H,6-10,16H2,1H3,(H,17,18);1H
InChIKeySDQDJSOFDAFCPF-UHFFFAOYSA-N
XLogP1.36
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.93
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-amino-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-4-methylsulfonylbutanamide;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-methoxypropanamide
CID 120983883
(2R)-2-amino-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]propanamide
CID 119271967
2-amino-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-(4-methylphenyl)acetamide;hydrochloride
CID 120666770
(2S)-2-amino-4-[(2-fluorophenyl)methylsulfanyl]butanoic acid
CID 57255612
2-amino-N-[2-(naphthalen-1-ylmethylsulfanyl)ethyl]pentanamide;hydrochloride
CID 119304338
N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-phenoxypropanamide
CID 132651623
4-amino-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-methoxybutanamide
CID 120587259
2-(4-ethyl-N-methylsulfonylanilino)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]propanamide
CID 132671606
(2S)-2-amino-4-methylsulfanyl-N-[2-(naphthalen-1-ylmethylsulfanyl)ethyl]butanamide
CID 119304331
N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide
CID 133210819
4-(dimethylsulfamoyl)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]benzamide
CID 51196852
2-amino-4-methylsulfonyl-N-(3-phenylbutyl)butanamide
CID 62987343

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-4-methylsulfonylbutanamide;hydrochloride?
The IUPAC name of 2-amino-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-4-methylsulfonylbutanamide;hydrochloride (CID 119956122) is 2-amino-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-4-methylsulfonylbutanamide;hydrochloride.
What is the SMILES notation for 2-amino-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-4-methylsulfonylbutanamide;hydrochloride?
The canonical SMILES for 2-amino-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-4-methylsulfonylbutanamide;hydrochloride is CS(=O)(=O)CCC(N)C(=O)NCCSCc1ccccc1F.Cl.
What is the InChIKey of 2-amino-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-4-methylsulfonylbutanamide;hydrochloride?
The InChIKey is SDQDJSOFDAFCPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FN2O3S2.ClH/c1-22(19,20)9-6-13(16)14(18)17-7-8-21-10-11-4-2-3-5-12(11)15;/h2-5,13H,6-10,16H2,1H3,(H,17,18);1H.
What are the key properties of 2-amino-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-4-methylsulfonylbutanamide;hydrochloride?
2-amino-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-4-methylsulfonylbutanamide;hydrochloride has a molecular weight of 384.93 g/mol, XLogP of 1.36, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-4-methylsulfonylbutanamide;hydrochloride is sourced from PubChem (CID 119956122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).