2-ethoxy-N-[[(3S,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]ethanamine

C19H27FN4O3S — CID 90406632

IUPAC2-ethoxy-N-[[(3S,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]ethanamine
SMILESCCOCCNC[C@H]1CN(S(=O)(=O)c2cn(C)cn2)C[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C19H27FN4O3S/c1-3-27-9-8-21-10-16-11-24(28(25,26)19-13-23(2)14-22-19)12-18(16)15-4-6-17(20)7-5-15/h4-7,13-14,16,18,21H,3,8-12H2,1-2H3/t16-,18+/m0/s1
InChIKeyWAPKXLNQYVDKHA-FUHWJXTLSA-N
MW410.52 g/mol
LogP1.59
Rot. Bonds9

About 2-ethoxy-N-[[(3S,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]ethanamine

2-ethoxy-N-[[(3S,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]ethanamine (PubChem CID 90406632) has the molecular formula C19H27FN4O3S and a molecular weight of 410.52 g/mol. Its IUPAC name is 2-ethoxy-N-[[(3S,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]ethanamine.

Molecular Properties

Compound Name2-ethoxy-N-[[(3S,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]ethanamine
PubChem CID90406632
Molecular FormulaC19H27FN4O3S
Molecular Weight410.52 g/mol
Exact Mass410.18
IUPAC Name2-ethoxy-N-[[(3S,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]ethanamine
SMILESCCOCCNC[C@H]1CN(S(=O)(=O)c2cn(C)cn2)C[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C19H27FN4O3S/c1-3-27-9-8-21-10-16-11-24(28(25,26)19-13-23(2)14-22-19)12-18(16)15-4-6-17(20)7-5-15/h4-7,13-14,16,18,21H,3,8-12H2,1-2H3/t16-,18+/m0/s1
InChIKeyWAPKXLNQYVDKHA-FUHWJXTLSA-N
XLogP1.59
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[[(3R,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]propan-1-amine
CID 90406385
[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methanol
CID 90405657
2,2,2-trifluoro-N-[2-[(3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]oxyethyl]ethanamine
CID 90405099
(3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-ol
CID 90405464
N-[[4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]-3-methylaniline
CID 90405704
N-[[(3S,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]-3-(trifluoromethyl)aniline
CID 90405768
3-chloro-N-[[4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]-4-(trifluoromethyl)aniline
CID 90405574
2-chloro-N-[[(3R,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]-4-(trifluoromethyl)aniline
CID 90404723
3-chloro-N-[[(3S,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]-4-(trifluoromethyl)aniline
CID 90405572
4-chloro-N-[[(3R,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]-3-(trifluoromethoxy)aniline
CID 90406469
methyl 2-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]oxyacetate
CID 90405783
methyl 2-[4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]oxyacetate
CID 90405786

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-N-[[(3S,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]ethanamine?
The IUPAC name of 2-ethoxy-N-[[(3S,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]ethanamine (CID 90406632) is 2-ethoxy-N-[[(3S,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]ethanamine.
What is the SMILES notation for 2-ethoxy-N-[[(3S,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]ethanamine?
The canonical SMILES for 2-ethoxy-N-[[(3S,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]ethanamine is CCOCCNC[C@H]1CN(S(=O)(=O)c2cn(C)cn2)C[C@@H]1c1ccc(F)cc1.
What is the InChIKey of 2-ethoxy-N-[[(3S,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]ethanamine?
The InChIKey is WAPKXLNQYVDKHA-FUHWJXTLSA-N. The full InChI is InChI=1S/C19H27FN4O3S/c1-3-27-9-8-21-10-16-11-24(28(25,26)19-13-23(2)14-22-19)12-18(16)15-4-6-17(20)7-5-15/h4-7,13-14,16,18,21H,3,8-12H2,1-2H3/t16-,18+/m0/s1.
What are the key properties of 2-ethoxy-N-[[(3S,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]ethanamine?
2-ethoxy-N-[[(3S,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]ethanamine has a molecular weight of 410.52 g/mol, XLogP of 1.59, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-N-[[(3S,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]ethanamine is sourced from PubChem (CID 90406632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).