N-[2-(azepan-1-yl)ethyl]-N-ethyl-1-[4-(trifluoromethylsulfonyl)phenyl]propan-2-amine

C20H31F3N2O2S — CID 141043385

IUPACN-[2-(azepan-1-yl)ethyl]-N-ethyl-1-[4-(trifluoromethylsulfonyl)phenyl]propan-2-amine
SMILESCCN(CCN1CCCCCC1)C(C)Cc1ccc(S(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C20H31F3N2O2S/c1-3-25(15-14-24-12-6-4-5-7-13-24)17(2)16-18-8-10-19(11-9-18)28(26,27)20(21,22)23/h8-11,17H,3-7,12-16H2,1-2H3
InChIKeyZUXDMYCBPSLFPD-UHFFFAOYSA-N
MW420.54 g/mol
LogP4.11
Rot. Bonds8

About N-[2-(azepan-1-yl)ethyl]-N-ethyl-1-[4-(trifluoromethylsulfonyl)phenyl]propan-2-amine

N-[2-(azepan-1-yl)ethyl]-N-ethyl-1-[4-(trifluoromethylsulfonyl)phenyl]propan-2-amine (PubChem CID 141043385) has the molecular formula C20H31F3N2O2S and a molecular weight of 420.54 g/mol. Its IUPAC name is N-[2-(azepan-1-yl)ethyl]-N-ethyl-1-[4-(trifluoromethylsulfonyl)phenyl]propan-2-amine.

Molecular Properties

Compound NameN-[2-(azepan-1-yl)ethyl]-N-ethyl-1-[4-(trifluoromethylsulfonyl)phenyl]propan-2-amine
PubChem CID141043385
Molecular FormulaC20H31F3N2O2S
Molecular Weight420.54 g/mol
Exact Mass420.21
IUPAC NameN-[2-(azepan-1-yl)ethyl]-N-ethyl-1-[4-(trifluoromethylsulfonyl)phenyl]propan-2-amine
SMILESCCN(CCN1CCCCCC1)C(C)Cc1ccc(S(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C20H31F3N2O2S/c1-3-25(15-14-24-12-6-4-5-7-13-24)17(2)16-18-8-10-19(11-9-18)28(26,27)20(21,22)23/h8-11,17H,3-7,12-16H2,1-2H3
InChIKeyZUXDMYCBPSLFPD-UHFFFAOYSA-N
XLogP4.11
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.54
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[ethyl-[1-[4-(trifluoromethylsulfonyl)phenyl]propan-2-yl]amino]butyl]piperidine-2-carbaldehyde
CID 174378805
1-[4-[ethyl-[1-(4-methylsulfonylphenyl)propan-2-yl]amino]butyl]azepane-2-carbaldehyde
CID 174389312
4-(2-methylpropyl)-N-(2-oxo-2-piperazin-1-ylethyl)-N-(2-piperidin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146058842
1-[2-[1-(4-chlorophenyl)propan-2-yl-ethylamino]ethyl]piperidin-2-one
CID 69221614
1-[2-[1-(4-chlorophenyl)propan-2-yl-ethylamino]ethyl]piperidine-2-carbaldehyde
CID 174389315
N-[[1-(1,3-benzodioxol-5-yl)propan-2-yl-ethylamino]methyl]-3-piperidin-1-ylpropanamide
CID 168989295
4-(2-methylpropyl)-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146056747
cyclohexyl-[4-[[ethyl-[1-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]methyl]piperidin-1-yl]methanone
CID 18353095
2-[2-piperidin-1-ylethyl(propan-2-yl)amino]acetic acid
CID 60840141
4-[ethyl-[1-(4-methoxyphenyl)propan-2-yl]amino]-1-piperidin-1-ylbutane-1-thione
CID 19872421
formyl (2S)-2-[ethyl(hydroxy)amino]-3-[4-(trifluoromethylsulfonyl)phenyl]propanoate
CID 174359325
N-[2-(azepan-1-yl)ethyl]-2-ethylsulfonyl-N-propan-2-ylpropanamide
CID 50976219

Frequently Asked Questions

What is the IUPAC name of N-[2-(azepan-1-yl)ethyl]-N-ethyl-1-[4-(trifluoromethylsulfonyl)phenyl]propan-2-amine?
The IUPAC name of N-[2-(azepan-1-yl)ethyl]-N-ethyl-1-[4-(trifluoromethylsulfonyl)phenyl]propan-2-amine (CID 141043385) is N-[2-(azepan-1-yl)ethyl]-N-ethyl-1-[4-(trifluoromethylsulfonyl)phenyl]propan-2-amine.
What is the SMILES notation for N-[2-(azepan-1-yl)ethyl]-N-ethyl-1-[4-(trifluoromethylsulfonyl)phenyl]propan-2-amine?
The canonical SMILES for N-[2-(azepan-1-yl)ethyl]-N-ethyl-1-[4-(trifluoromethylsulfonyl)phenyl]propan-2-amine is CCN(CCN1CCCCCC1)C(C)Cc1ccc(S(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of N-[2-(azepan-1-yl)ethyl]-N-ethyl-1-[4-(trifluoromethylsulfonyl)phenyl]propan-2-amine?
The InChIKey is ZUXDMYCBPSLFPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31F3N2O2S/c1-3-25(15-14-24-12-6-4-5-7-13-24)17(2)16-18-8-10-19(11-9-18)28(26,27)20(21,22)23/h8-11,17H,3-7,12-16H2,1-2H3.
What are the key properties of N-[2-(azepan-1-yl)ethyl]-N-ethyl-1-[4-(trifluoromethylsulfonyl)phenyl]propan-2-amine?
N-[2-(azepan-1-yl)ethyl]-N-ethyl-1-[4-(trifluoromethylsulfonyl)phenyl]propan-2-amine has a molecular weight of 420.54 g/mol, XLogP of 4.11, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(azepan-1-yl)ethyl]-N-ethyl-1-[4-(trifluoromethylsulfonyl)phenyl]propan-2-amine is sourced from PubChem (CID 141043385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).