2-amino-N-[[4-(4-chlorophenyl)-2-fluorophenyl]methyl]-4-methylsulfanylbutanamide

C18H20ClFN2OS — CID 119340498

IUPAC2-amino-N-[[4-(4-chlorophenyl)-2-fluorophenyl]methyl]-4-methylsulfanylbutanamide
SMILESCSCCC(N)C(=O)NCc1ccc(-c2ccc(Cl)cc2)cc1F
InChIInChI=1S/C18H20ClFN2OS/c1-24-9-8-17(21)18(23)22-11-14-3-2-13(10-16(14)20)12-4-6-15(19)7-5-12/h2-7,10,17H,8-9,11,21H2,1H3,(H,22,23)
InChIKeyCSKLBOIWMPJWPC-UHFFFAOYSA-N
MW366.89 g/mol
LogP3.84
Rot. Bonds7

About 2-amino-N-[[4-(4-chlorophenyl)-2-fluorophenyl]methyl]-4-methylsulfanylbutanamide

2-amino-N-[[4-(4-chlorophenyl)-2-fluorophenyl]methyl]-4-methylsulfanylbutanamide (PubChem CID 119340498) has the molecular formula C18H20ClFN2OS and a molecular weight of 366.89 g/mol. Its IUPAC name is 2-amino-N-[[4-(4-chlorophenyl)-2-fluorophenyl]methyl]-4-methylsulfanylbutanamide.

Molecular Properties

Compound Name2-amino-N-[[4-(4-chlorophenyl)-2-fluorophenyl]methyl]-4-methylsulfanylbutanamide
PubChem CID119340498
Molecular FormulaC18H20ClFN2OS
Molecular Weight366.89 g/mol
Exact Mass366.10
IUPAC Name2-amino-N-[[4-(4-chlorophenyl)-2-fluorophenyl]methyl]-4-methylsulfanylbutanamide
SMILESCSCCC(N)C(=O)NCc1ccc(-c2ccc(Cl)cc2)cc1F
InChIInChI=1S/C18H20ClFN2OS/c1-24-9-8-17(21)18(23)22-11-14-3-2-13(10-16(14)20)12-4-6-15(19)7-5-12/h2-7,10,17H,8-9,11,21H2,1H3,(H,22,23)
InChIKeyCSKLBOIWMPJWPC-UHFFFAOYSA-N
XLogP3.84
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.89
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-N-[[3-fluoro-4-(hydroxymethyl)phenyl]methyl]-4-methylsulfanylbutanamide
CID 119301150
(2S)-2-amino-N-[(4-chloro-2-fluorophenyl)methyl]-4-methylpentanamide
CID 110482526
(2S)-2-amino-N-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-4-methylsulfanylbutanamide
CID 119320067
(2S)-2-amino-N-[(4-bromo-2-methylphenyl)methyl]-4-methylsulfanylbutanamide
CID 119322093
(2S)-2-amino-N-[(4-bromo-2-methylphenyl)methyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119322092
2-amino-N-[[4-(4-chlorophenyl)-2-fluorophenyl]methyl]-2-(oxan-4-yl)acetamide;hydrochloride
CID 120795791
(2S)-2-amino-N-(3-chloro-4-fluorophenyl)-4-methylsulfanylbutanamide;hydrochloride
CID 119263179
(2S)-2-amino-N-[2-(4-chlorophenyl)-2-methylpropyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119297358
(2S)-2-amino-N-[2-(4-chlorophenyl)sulfonylethyl]-4-methylsulfanylbutanamide
CID 119290592
(2S)-2-amino-N-[(2-methoxy-4-methylphenyl)methyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119337835
(2S)-2-amino-N-[2-(4-chlorophenyl)sulfonylethyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119290591
(2S)-2-amino-4-methylsulfanyl-N-[[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]methyl]butanamide
CID 119315071

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[[4-(4-chlorophenyl)-2-fluorophenyl]methyl]-4-methylsulfanylbutanamide?
The IUPAC name of 2-amino-N-[[4-(4-chlorophenyl)-2-fluorophenyl]methyl]-4-methylsulfanylbutanamide (CID 119340498) is 2-amino-N-[[4-(4-chlorophenyl)-2-fluorophenyl]methyl]-4-methylsulfanylbutanamide.
What is the SMILES notation for 2-amino-N-[[4-(4-chlorophenyl)-2-fluorophenyl]methyl]-4-methylsulfanylbutanamide?
The canonical SMILES for 2-amino-N-[[4-(4-chlorophenyl)-2-fluorophenyl]methyl]-4-methylsulfanylbutanamide is CSCCC(N)C(=O)NCc1ccc(-c2ccc(Cl)cc2)cc1F.
What is the InChIKey of 2-amino-N-[[4-(4-chlorophenyl)-2-fluorophenyl]methyl]-4-methylsulfanylbutanamide?
The InChIKey is CSKLBOIWMPJWPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClFN2OS/c1-24-9-8-17(21)18(23)22-11-14-3-2-13(10-16(14)20)12-4-6-15(19)7-5-12/h2-7,10,17H,8-9,11,21H2,1H3,(H,22,23).
What are the key properties of 2-amino-N-[[4-(4-chlorophenyl)-2-fluorophenyl]methyl]-4-methylsulfanylbutanamide?
2-amino-N-[[4-(4-chlorophenyl)-2-fluorophenyl]methyl]-4-methylsulfanylbutanamide has a molecular weight of 366.89 g/mol, XLogP of 3.84, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[[4-(4-chlorophenyl)-2-fluorophenyl]methyl]-4-methylsulfanylbutanamide is sourced from PubChem (CID 119340498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).