2-[(2S)-2-amino-3-butoxy-2-(2-fluorophenyl)propyl]sulfonyl-2-cyclopropylpropanenitrile

C19H27FN2O3S — CID 118554511

IUPAC2-[(2S)-2-amino-3-butoxy-2-(2-fluorophenyl)propyl]sulfonyl-2-cyclopropylpropanenitrile
SMILESCCCCOC[C@](N)(CS(=O)(=O)C(C)(C#N)C1CC1)c1ccccc1F
InChIInChI=1S/C19H27FN2O3S/c1-3-4-11-25-13-19(22,16-7-5-6-8-17(16)20)14-26(23,24)18(2,12-21)15-9-10-15/h5-8,15H,3-4,9-11,13-14,22H2,1-2H3/t18?,19-/m0/s1
InChIKeyCQKGULYKQKLHBG-GGYWPGCISA-N
MW382.50 g/mol
LogP2.90
Rot. Bonds10

About 2-[(2S)-2-amino-3-butoxy-2-(2-fluorophenyl)propyl]sulfonyl-2-cyclopropylpropanenitrile

2-[(2S)-2-amino-3-butoxy-2-(2-fluorophenyl)propyl]sulfonyl-2-cyclopropylpropanenitrile (PubChem CID 118554511) has the molecular formula C19H27FN2O3S and a molecular weight of 382.50 g/mol. Its IUPAC name is 2-[(2S)-2-amino-3-butoxy-2-(2-fluorophenyl)propyl]sulfonyl-2-cyclopropylpropanenitrile.

Molecular Properties

Compound Name2-[(2S)-2-amino-3-butoxy-2-(2-fluorophenyl)propyl]sulfonyl-2-cyclopropylpropanenitrile
PubChem CID118554511
Molecular FormulaC19H27FN2O3S
Molecular Weight382.50 g/mol
Exact Mass382.17
IUPAC Name2-[(2S)-2-amino-3-butoxy-2-(2-fluorophenyl)propyl]sulfonyl-2-cyclopropylpropanenitrile
SMILESCCCCOC[C@](N)(CS(=O)(=O)C(C)(C#N)C1CC1)c1ccccc1F
InChIInChI=1S/C19H27FN2O3S/c1-3-4-11-25-13-19(22,16-7-5-6-8-17(16)20)14-26(23,24)18(2,12-21)15-9-10-15/h5-8,15H,3-4,9-11,13-14,22H2,1-2H3/t18?,19-/m0/s1
InChIKeyCQKGULYKQKLHBG-GGYWPGCISA-N
XLogP2.90
TPSA93.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.50
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-5-butoxy-2-(2-fluorophenyl)-N-methylpentane-1-sulfonamide
CID 129202028
(5S)-5-amino-2-cyclopropyl-5-(2-fluorophenyl)-2-methyl-6-phenylmethoxyhexanenitrile
CID 159043666
2-[S-[(2S)-2-amino-3-fluoro-2-(2-fluorophenyl)propyl]-N-methylsulfonimidoyl]-2-methylpropanenitrile;2-[S-[(2S)-2-amino-3-fluoro-2-(2-fluorophenyl)propyl]-N-methylsulfonimidoyl]-2-methylpropanenitrile
CID 162011888
[5-butoxy-2-(2-fluorophenyl)-1-(methylsulfamoyl)pentan-2-yl]thiourea
CID 129202041
1-cyclopropyl-1-(2-fluorophenyl)propan-1-ol
CID 64918927
1-fluoro-2-(2-pentoxyethyl)benzene
CID 91695654
2-cyclopropyl-2-(2-fluorophenyl)-5-[2-phenylethyl(propyl)amino]pentanenitrile
CID 21181931
2-amino-3-(4-butylphenoxy)-2-cyclopropylpropanenitrile
CID 115493082
1-(3,4-dimethylcyclohexyl)-1-(2-fluorophenyl)propan-1-amine
CID 112679566
2-amino-2-cyclopropyl-3-(2-phenoxyethoxy)propanenitrile
CID 63905669
4-(2-butoxyethylsulfonyl)-2-fluoroaniline
CID 81187538
2-(butoxymethyl)-1-fluoro-3-(trifluoromethyl)benzene
CID 91727031

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-amino-3-butoxy-2-(2-fluorophenyl)propyl]sulfonyl-2-cyclopropylpropanenitrile?
The IUPAC name of 2-[(2S)-2-amino-3-butoxy-2-(2-fluorophenyl)propyl]sulfonyl-2-cyclopropylpropanenitrile (CID 118554511) is 2-[(2S)-2-amino-3-butoxy-2-(2-fluorophenyl)propyl]sulfonyl-2-cyclopropylpropanenitrile.
What is the SMILES notation for 2-[(2S)-2-amino-3-butoxy-2-(2-fluorophenyl)propyl]sulfonyl-2-cyclopropylpropanenitrile?
The canonical SMILES for 2-[(2S)-2-amino-3-butoxy-2-(2-fluorophenyl)propyl]sulfonyl-2-cyclopropylpropanenitrile is CCCCOC[C@](N)(CS(=O)(=O)C(C)(C#N)C1CC1)c1ccccc1F.
What is the InChIKey of 2-[(2S)-2-amino-3-butoxy-2-(2-fluorophenyl)propyl]sulfonyl-2-cyclopropylpropanenitrile?
The InChIKey is CQKGULYKQKLHBG-GGYWPGCISA-N. The full InChI is InChI=1S/C19H27FN2O3S/c1-3-4-11-25-13-19(22,16-7-5-6-8-17(16)20)14-26(23,24)18(2,12-21)15-9-10-15/h5-8,15H,3-4,9-11,13-14,22H2,1-2H3/t18?,19-/m0/s1.
What are the key properties of 2-[(2S)-2-amino-3-butoxy-2-(2-fluorophenyl)propyl]sulfonyl-2-cyclopropylpropanenitrile?
2-[(2S)-2-amino-3-butoxy-2-(2-fluorophenyl)propyl]sulfonyl-2-cyclopropylpropanenitrile has a molecular weight of 382.50 g/mol, XLogP of 2.90, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-amino-3-butoxy-2-(2-fluorophenyl)propyl]sulfonyl-2-cyclopropylpropanenitrile is sourced from PubChem (CID 118554511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).