1-(3-methylsulfonylphenyl)-4-phenylbutan-1-amine

C17H21NO2S — CID 115849458

IUPAC1-(3-methylsulfonylphenyl)-4-phenylbutan-1-amine
SMILESCS(=O)(=O)c1cccc(C(N)CCCc2ccccc2)c1
InChIInChI=1S/C17H21NO2S/c1-21(19,20)16-11-6-10-15(13-16)17(18)12-5-9-14-7-3-2-4-8-14/h2-4,6-8,10-11,13,17H,5,9,12,18H2,1H3
InChIKeyFPVZVWYDLUWTKF-UHFFFAOYSA-N
MW303.43 g/mol
LogP3.11
Rot. Bonds6

About 1-(3-methylsulfonylphenyl)-4-phenylbutan-1-amine

1-(3-methylsulfonylphenyl)-4-phenylbutan-1-amine (PubChem CID 115849458) has the molecular formula C17H21NO2S and a molecular weight of 303.43 g/mol. Its IUPAC name is 1-(3-methylsulfonylphenyl)-4-phenylbutan-1-amine.

Molecular Properties

Compound Name1-(3-methylsulfonylphenyl)-4-phenylbutan-1-amine
PubChem CID115849458
Molecular FormulaC17H21NO2S
Molecular Weight303.43 g/mol
Exact Mass303.13
IUPAC Name1-(3-methylsulfonylphenyl)-4-phenylbutan-1-amine
SMILESCS(=O)(=O)c1cccc(C(N)CCCc2ccccc2)c1
InChIInChI=1S/C17H21NO2S/c1-21(19,20)16-11-6-10-15(13-16)17(18)12-5-9-14-7-3-2-4-8-14/h2-4,6-8,10-11,13,17H,5,9,12,18H2,1H3
InChIKeyFPVZVWYDLUWTKF-UHFFFAOYSA-N
XLogP3.11
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(3-methylsulfonylphenyl)-4-phenylbutan-1-amine 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

5-(3-methylsulfonylphenyl)pentan-2-amine
CID 83926465
(1R)-1,4-diphenylbutan-1-amine
CID 7131342
1-(3-methylsulfonylphenyl)propan-1-amine
CID 66935160
3-amino-3-(3-methylsulfonylphenyl)propanoic acid
CID 117359940
2-(3-methylphenyl)-1-(3-methylsulfonylphenyl)ethanamine
CID 115790732
1-(3-iodophenyl)-4-phenylbutan-1-amine
CID 115849348
(2R)-2-amino-2-(3-methylsulfonylphenyl)ethanol;hydrochloride
CID 127264657
3-(1-amino-4-phenylbutyl)-N,N-dimethylaniline
CID 105139782
2-(3-fluorophenyl)-1-(3-methylsulfonylphenyl)ethanamine
CID 115795669
2-methoxy-1-(3-methylsulfonylphenyl)ethanamine
CID 112693329
1-(3-methylsulfonylphenyl)-2-phenylethanol
CID 114976498
2-(4-methylphenyl)-1-(3-methylsulfonylphenyl)ethanamine
CID 115788166

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylsulfonylphenyl)-4-phenylbutan-1-amine?
The IUPAC name of 1-(3-methylsulfonylphenyl)-4-phenylbutan-1-amine (CID 115849458) is 1-(3-methylsulfonylphenyl)-4-phenylbutan-1-amine.
What is the SMILES notation for 1-(3-methylsulfonylphenyl)-4-phenylbutan-1-amine?
The canonical SMILES for 1-(3-methylsulfonylphenyl)-4-phenylbutan-1-amine is CS(=O)(=O)c1cccc(C(N)CCCc2ccccc2)c1.
What is the InChIKey of 1-(3-methylsulfonylphenyl)-4-phenylbutan-1-amine?
The InChIKey is FPVZVWYDLUWTKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2S/c1-21(19,20)16-11-6-10-15(13-16)17(18)12-5-9-14-7-3-2-4-8-14/h2-4,6-8,10-11,13,17H,5,9,12,18H2,1H3.
What are the key properties of 1-(3-methylsulfonylphenyl)-4-phenylbutan-1-amine?
1-(3-methylsulfonylphenyl)-4-phenylbutan-1-amine has a molecular weight of 303.43 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylsulfonylphenyl)-4-phenylbutan-1-amine is sourced from PubChem (CID 115849458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).