4-tert-butylsulfonyl-2-[(3-fluorophenyl)methyl]-N-methylbutan-1-amine

C16H26FNO2S — CID 106729730

IUPAC4-tert-butylsulfonyl-2-[(3-fluorophenyl)methyl]-N-methylbutan-1-amine
SMILESCNCC(CCS(=O)(=O)C(C)(C)C)Cc1cccc(F)c1
InChIInChI=1S/C16H26FNO2S/c1-16(2,3)21(19,20)9-8-14(12-18-4)10-13-6-5-7-15(17)11-13/h5-7,11,14,18H,8-10,12H2,1-4H3
InChIKeyVYESVITUISOXOB-UHFFFAOYSA-N
MW315.45 g/mol
LogP2.81
Rot. Bonds7

About 4-tert-butylsulfonyl-2-[(3-fluorophenyl)methyl]-N-methylbutan-1-amine

4-tert-butylsulfonyl-2-[(3-fluorophenyl)methyl]-N-methylbutan-1-amine (PubChem CID 106729730) has the molecular formula C16H26FNO2S and a molecular weight of 315.45 g/mol. Its IUPAC name is 4-tert-butylsulfonyl-2-[(3-fluorophenyl)methyl]-N-methylbutan-1-amine.

Molecular Properties

Compound Name4-tert-butylsulfonyl-2-[(3-fluorophenyl)methyl]-N-methylbutan-1-amine
PubChem CID106729730
Molecular FormulaC16H26FNO2S
Molecular Weight315.45 g/mol
Exact Mass315.17
IUPAC Name4-tert-butylsulfonyl-2-[(3-fluorophenyl)methyl]-N-methylbutan-1-amine
SMILESCNCC(CCS(=O)(=O)C(C)(C)C)Cc1cccc(F)c1
InChIInChI=1S/C16H26FNO2S/c1-16(2,3)21(19,20)9-8-14(12-18-4)10-13-6-5-7-15(17)11-13/h5-7,11,14,18H,8-10,12H2,1-4H3
InChIKeyVYESVITUISOXOB-UHFFFAOYSA-N
XLogP2.81
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.45
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-tert-butylsulfonyl-2-[(3-fluorophenyl)methyl]-N-methylbutan-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

2-[(3-bromophenyl)methyl]-4-tert-butylsulfonyl-N-methylbutan-1-amine
CID 106729740
5-ethylsulfonyl-2-[(3-fluorophenyl)methyl]-N-methylpentan-1-amine
CID 65097069
3-[(3-fluorophenyl)methyl]-4-(methylamino)butanoic acid
CID 155217766
2-[(3-fluorophenyl)methyl]-N-methyl-3-(4-methylphenyl)propan-1-amine
CID 62515206
2-[(3-fluorophenyl)methyl]-3-(furan-3-yl)-N-methylpropan-1-amine
CID 83182297
4-tert-butylsulfonyl-2-[(3-chlorophenyl)methyl]butan-1-ol
CID 106734378
2-[(3-bromophenyl)methyl]-4-tert-butylsulfonylbutan-1-ol
CID 106734381
1-[2-(bromomethyl)-4-tert-butylsulfonylbutyl]-4-fluorobenzene
CID 106734615
1-[2-(bromomethyl)-4-propan-2-ylsulfonylbutyl]-3-fluorobenzene
CID 106734626
2-[(3-fluorophenyl)methyl]-N-methyl-4-(2-methylpyrazol-3-yl)butan-1-amine
CID 103014372
[4-tert-butylsulfonyl-2-(chloromethyl)butyl]benzene
CID 106734484
2-[(3-chloro-2-fluorophenyl)methyl]-3-(3-fluorophenyl)-N-methylpropan-1-amine
CID 102858686

Frequently Asked Questions

What is the IUPAC name of 4-tert-butylsulfonyl-2-[(3-fluorophenyl)methyl]-N-methylbutan-1-amine?
The IUPAC name of 4-tert-butylsulfonyl-2-[(3-fluorophenyl)methyl]-N-methylbutan-1-amine (CID 106729730) is 4-tert-butylsulfonyl-2-[(3-fluorophenyl)methyl]-N-methylbutan-1-amine.
What is the SMILES notation for 4-tert-butylsulfonyl-2-[(3-fluorophenyl)methyl]-N-methylbutan-1-amine?
The canonical SMILES for 4-tert-butylsulfonyl-2-[(3-fluorophenyl)methyl]-N-methylbutan-1-amine is CNCC(CCS(=O)(=O)C(C)(C)C)Cc1cccc(F)c1.
What is the InChIKey of 4-tert-butylsulfonyl-2-[(3-fluorophenyl)methyl]-N-methylbutan-1-amine?
The InChIKey is VYESVITUISOXOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26FNO2S/c1-16(2,3)21(19,20)9-8-14(12-18-4)10-13-6-5-7-15(17)11-13/h5-7,11,14,18H,8-10,12H2,1-4H3.
What are the key properties of 4-tert-butylsulfonyl-2-[(3-fluorophenyl)methyl]-N-methylbutan-1-amine?
4-tert-butylsulfonyl-2-[(3-fluorophenyl)methyl]-N-methylbutan-1-amine has a molecular weight of 315.45 g/mol, XLogP of 2.81, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butylsulfonyl-2-[(3-fluorophenyl)methyl]-N-methylbutan-1-amine is sourced from PubChem (CID 106729730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).