4-ethylsulfonyl-2-[(4-fluorophenyl)methyl]-N-propylbutan-1-amine

C16H26FNO2S — CID 62515046

IUPAC4-ethylsulfonyl-2-[(4-fluorophenyl)methyl]-N-propylbutan-1-amine
SMILESCCCNCC(CCS(=O)(=O)CC)Cc1ccc(F)cc1
InChIInChI=1S/C16H26FNO2S/c1-3-10-18-13-15(9-11-21(19,20)4-2)12-14-5-7-16(17)8-6-14/h5-8,15,18H,3-4,9-13H2,1-2H3
InChIKeyRONLRDMINNHQQG-UHFFFAOYSA-N
MW315.45 g/mol
LogP2.81
Rot. Bonds10

About 4-ethylsulfonyl-2-[(4-fluorophenyl)methyl]-N-propylbutan-1-amine

4-ethylsulfonyl-2-[(4-fluorophenyl)methyl]-N-propylbutan-1-amine (PubChem CID 62515046) has the molecular formula C16H26FNO2S and a molecular weight of 315.45 g/mol. Its IUPAC name is 4-ethylsulfonyl-2-[(4-fluorophenyl)methyl]-N-propylbutan-1-amine.

Molecular Properties

Compound Name4-ethylsulfonyl-2-[(4-fluorophenyl)methyl]-N-propylbutan-1-amine
PubChem CID62515046
Molecular FormulaC16H26FNO2S
Molecular Weight315.45 g/mol
Exact Mass315.17
IUPAC Name4-ethylsulfonyl-2-[(4-fluorophenyl)methyl]-N-propylbutan-1-amine
SMILESCCCNCC(CCS(=O)(=O)CC)Cc1ccc(F)cc1
InChIInChI=1S/C16H26FNO2S/c1-3-10-18-13-15(9-11-21(19,20)4-2)12-14-5-7-16(17)8-6-14/h5-8,15,18H,3-4,9-13H2,1-2H3
InChIKeyRONLRDMINNHQQG-UHFFFAOYSA-N
XLogP2.81
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
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

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-ethylsulfonyl-2-[(4-fluorophenyl)methyl]-N-propylbutan-1-amine?
The IUPAC name of 4-ethylsulfonyl-2-[(4-fluorophenyl)methyl]-N-propylbutan-1-amine (CID 62515046) is 4-ethylsulfonyl-2-[(4-fluorophenyl)methyl]-N-propylbutan-1-amine.
What is the SMILES notation for 4-ethylsulfonyl-2-[(4-fluorophenyl)methyl]-N-propylbutan-1-amine?
The canonical SMILES for 4-ethylsulfonyl-2-[(4-fluorophenyl)methyl]-N-propylbutan-1-amine is CCCNCC(CCS(=O)(=O)CC)Cc1ccc(F)cc1.
What is the InChIKey of 4-ethylsulfonyl-2-[(4-fluorophenyl)methyl]-N-propylbutan-1-amine?
The InChIKey is RONLRDMINNHQQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26FNO2S/c1-3-10-18-13-15(9-11-21(19,20)4-2)12-14-5-7-16(17)8-6-14/h5-8,15,18H,3-4,9-13H2,1-2H3.
What are the key properties of 4-ethylsulfonyl-2-[(4-fluorophenyl)methyl]-N-propylbutan-1-amine?
4-ethylsulfonyl-2-[(4-fluorophenyl)methyl]-N-propylbutan-1-amine has a molecular weight of 315.45 g/mol, XLogP of 2.81, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylsulfonyl-2-[(4-fluorophenyl)methyl]-N-propylbutan-1-amine is sourced from PubChem (CID 62515046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).