N-ethyl-1-(4-methoxyphenyl)-2-pentylsulfonylethanamine

C16H27NO3S — CID 107758512

IUPACN-ethyl-1-(4-methoxyphenyl)-2-pentylsulfonylethanamine
SMILESCCCCCS(=O)(=O)CC(NCC)c1ccc(OC)cc1
InChIInChI=1S/C16H27NO3S/c1-4-6-7-12-21(18,19)13-16(17-5-2)14-8-10-15(20-3)11-9-14/h8-11,16-17H,4-7,12-13H2,1-3H3
InChIKeyCNVHGYRSGKUXLN-UHFFFAOYSA-N
MW313.46 g/mol
LogP2.95
Rot. Bonds10

About N-ethyl-1-(4-methoxyphenyl)-2-pentylsulfonylethanamine

N-ethyl-1-(4-methoxyphenyl)-2-pentylsulfonylethanamine (PubChem CID 107758512) has the molecular formula C16H27NO3S and a molecular weight of 313.46 g/mol. Its IUPAC name is N-ethyl-1-(4-methoxyphenyl)-2-pentylsulfonylethanamine.

Molecular Properties

Compound NameN-ethyl-1-(4-methoxyphenyl)-2-pentylsulfonylethanamine
PubChem CID107758512
Molecular FormulaC16H27NO3S
Molecular Weight313.46 g/mol
Exact Mass313.17
IUPAC NameN-ethyl-1-(4-methoxyphenyl)-2-pentylsulfonylethanamine
SMILESCCCCCS(=O)(=O)CC(NCC)c1ccc(OC)cc1
InChIInChI=1S/C16H27NO3S/c1-4-6-7-12-21(18,19)13-16(17-5-2)14-8-10-15(20-3)11-9-14/h8-11,16-17H,4-7,12-13H2,1-3H3
InChIKeyCNVHGYRSGKUXLN-UHFFFAOYSA-N
XLogP2.95
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.46
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-ethyl-1-(4-methoxyphenyl)-2-pentylsulfonylethanamine 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

N-ethyl-1-(4-methylphenyl)-2-pentylsulfonylethanamine
CID 107758684
2-butylsulfonyl-N-ethyl-1-(4-propylphenyl)ethanamine
CID 64674358
N-ethyl-1-(3-methylphenyl)-2-pentylsulfonylethanamine
CID 107758671
N-ethyl-1-(4-propylphenyl)-2-propylsulfonylethanamine
CID 64645122
1-(3-methoxyphenyl)-N-methyl-2-pentylsulfonylethanamine
CID 107758622
1-(4-methoxyphenyl)-N-methyl-2-(2-methylsulfonylethylsulfonyl)ethanamine
CID 64646603
2-butylsulfonyl-N-ethyl-1-(2-methoxy-5-methylphenyl)ethanamine
CID 64675735
N-ethyl-1-(4-methylphenyl)-2-(2-methylsulfonylethylsulfonyl)ethanamine
CID 64644621
methyl 3-(ethylamino)-3-(4-methoxyphenyl)propanoate
CID 65235012
N-[(1S,2S)-1-hydroxy-1-(4-methoxyphenyl)propan-2-yl]-2-pentylsulfonylacetamide
CID 97246800
N-ethyl-2-ethylsulfonyl-1-naphthalen-2-ylethanamine
CID 64646583
N-ethyl-2-(2-methylsulfonylethylsulfonyl)-1-phenylethanamine
CID 64646605

Frequently Asked Questions

What is the IUPAC name of N-ethyl-1-(4-methoxyphenyl)-2-pentylsulfonylethanamine?
The IUPAC name of N-ethyl-1-(4-methoxyphenyl)-2-pentylsulfonylethanamine (CID 107758512) is N-ethyl-1-(4-methoxyphenyl)-2-pentylsulfonylethanamine.
What is the SMILES notation for N-ethyl-1-(4-methoxyphenyl)-2-pentylsulfonylethanamine?
The canonical SMILES for N-ethyl-1-(4-methoxyphenyl)-2-pentylsulfonylethanamine is CCCCCS(=O)(=O)CC(NCC)c1ccc(OC)cc1.
What is the InChIKey of N-ethyl-1-(4-methoxyphenyl)-2-pentylsulfonylethanamine?
The InChIKey is CNVHGYRSGKUXLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO3S/c1-4-6-7-12-21(18,19)13-16(17-5-2)14-8-10-15(20-3)11-9-14/h8-11,16-17H,4-7,12-13H2,1-3H3.
What are the key properties of N-ethyl-1-(4-methoxyphenyl)-2-pentylsulfonylethanamine?
N-ethyl-1-(4-methoxyphenyl)-2-pentylsulfonylethanamine has a molecular weight of 313.46 g/mol, XLogP of 2.95, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-1-(4-methoxyphenyl)-2-pentylsulfonylethanamine is sourced from PubChem (CID 107758512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).