N-[(4-methylsulfonylphenyl)methyl]-2-phenylsulfanylethanamine

C16H19NO2S2 — CID 112732606

IUPACN-[(4-methylsulfonylphenyl)methyl]-2-phenylsulfanylethanamine
SMILESCS(=O)(=O)c1ccc(CNCCSc2ccccc2)cc1
InChIInChI=1S/C16H19NO2S2/c1-21(18,19)16-9-7-14(8-10-16)13-17-11-12-20-15-5-3-2-4-6-15/h2-10,17H,11-13H2,1H3
InChIKeyKIPPPYMQHZSAJS-UHFFFAOYSA-N
MW321.47 g/mol
LogP2.97
Rot. Bonds7

About N-[(4-methylsulfonylphenyl)methyl]-2-phenylsulfanylethanamine

N-[(4-methylsulfonylphenyl)methyl]-2-phenylsulfanylethanamine (PubChem CID 112732606) has the molecular formula C16H19NO2S2 and a molecular weight of 321.47 g/mol. Its IUPAC name is N-[(4-methylsulfonylphenyl)methyl]-2-phenylsulfanylethanamine.

Molecular Properties

Compound NameN-[(4-methylsulfonylphenyl)methyl]-2-phenylsulfanylethanamine
PubChem CID112732606
Molecular FormulaC16H19NO2S2
Molecular Weight321.47 g/mol
Exact Mass321.09
IUPAC NameN-[(4-methylsulfonylphenyl)methyl]-2-phenylsulfanylethanamine
SMILESCS(=O)(=O)c1ccc(CNCCSc2ccccc2)cc1
InChIInChI=1S/C16H19NO2S2/c1-21(18,19)16-9-7-14(8-10-16)13-17-11-12-20-15-5-3-2-4-6-15/h2-10,17H,11-13H2,1H3
InChIKeyKIPPPYMQHZSAJS-UHFFFAOYSA-N
XLogP2.97
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.47
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-1-[(4-methylsulfonylphenyl)methyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111372870
2-phenylsulfanyl-N-[(4-trimethylsilylphenyl)methyl]ethanamine
CID 103437612
2-phenylsulfanyl-N-(pyridin-4-ylmethyl)ethanamine
CID 60664698
2-methoxy-N-[2-(4-methylsulfonylphenyl)sulfanylethyl]ethanamine
CID 55174053
2-methyl-N-[2-(4-methylsulfonylphenyl)sulfanylethyl]propan-1-amine
CID 63238895
N-[(4-bromothiophen-2-yl)methyl]-2-(4-methylsulfonylphenyl)sulfanylethanamine
CID 63238560
N,N'-bis[3-[(4-methylsulfonylphenyl)methylamino]propyl]heptane-1,7-diamine;tetrahydrochloride
CID 14791342
N-[(3,4-dimethoxyphenyl)methyl]-2-phenylsulfanylethanamine
CID 15326859
N',N'-dimethyl-N-[2-(4-methylsulfonylphenyl)sulfanylethyl]propane-1,3-diamine
CID 63238894
N'-hydroxy-4-[(2-phenylsulfanylethylamino)methyl]benzenecarboximidamide
CID 77026378
N-[(4-methoxy-3-nitrophenyl)methyl]-2-phenylsulfanylethanamine
CID 119126541
1-[(4-methylsulfonylphenyl)methylamino]-3-phenylpropan-2-ol
CID 23060817

Frequently Asked Questions

What is the IUPAC name of N-[(4-methylsulfonylphenyl)methyl]-2-phenylsulfanylethanamine?
The IUPAC name of N-[(4-methylsulfonylphenyl)methyl]-2-phenylsulfanylethanamine (CID 112732606) is N-[(4-methylsulfonylphenyl)methyl]-2-phenylsulfanylethanamine.
What is the SMILES notation for N-[(4-methylsulfonylphenyl)methyl]-2-phenylsulfanylethanamine?
The canonical SMILES for N-[(4-methylsulfonylphenyl)methyl]-2-phenylsulfanylethanamine is CS(=O)(=O)c1ccc(CNCCSc2ccccc2)cc1.
What is the InChIKey of N-[(4-methylsulfonylphenyl)methyl]-2-phenylsulfanylethanamine?
The InChIKey is KIPPPYMQHZSAJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2S2/c1-21(18,19)16-9-7-14(8-10-16)13-17-11-12-20-15-5-3-2-4-6-15/h2-10,17H,11-13H2,1H3.
What are the key properties of N-[(4-methylsulfonylphenyl)methyl]-2-phenylsulfanylethanamine?
N-[(4-methylsulfonylphenyl)methyl]-2-phenylsulfanylethanamine has a molecular weight of 321.47 g/mol, XLogP of 2.97, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylsulfonylphenyl)methyl]-2-phenylsulfanylethanamine is sourced from PubChem (CID 112732606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).