N-[2-[[3-(2-cyclopropylethynyl)-2-fluorophenyl]methyl]pyrrolidin-3-yl]ethanesulfonamide;hydrochloride

C18H24ClFN2O2S — CID 165393569

IUPACN-[2-[[3-(2-cyclopropylethynyl)-2-fluorophenyl]methyl]pyrrolidin-3-yl]ethanesulfonamide;hydrochloride
SMILESCCS(=O)(=O)NC1CCNC1Cc1cccc(C#CC2CC2)c1F.Cl
InChIInChI=1S/C18H23FN2O2S.ClH/c1-2-24(22,23)21-16-10-11-20-17(16)12-15-5-3-4-14(18(15)19)9-8-13-6-7-13;/h3-5,13,16-17,20-21H,2,6-7,10-12H2,1H3;1H
InChIKeyCLQOADLECGRHOD-UHFFFAOYSA-N
MW386.92 g/mol
LogP2.22
Rot. Bonds5

About N-[2-[[3-(2-cyclopropylethynyl)-2-fluorophenyl]methyl]pyrrolidin-3-yl]ethanesulfonamide;hydrochloride

N-[2-[[3-(2-cyclopropylethynyl)-2-fluorophenyl]methyl]pyrrolidin-3-yl]ethanesulfonamide;hydrochloride (PubChem CID 165393569) has the molecular formula C18H24ClFN2O2S and a molecular weight of 386.92 g/mol. Its IUPAC name is N-[2-[[3-(2-cyclopropylethynyl)-2-fluorophenyl]methyl]pyrrolidin-3-yl]ethanesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[2-[[3-(2-cyclopropylethynyl)-2-fluorophenyl]methyl]pyrrolidin-3-yl]ethanesulfonamide;hydrochloride
PubChem CID165393569
Molecular FormulaC18H24ClFN2O2S
Molecular Weight386.92 g/mol
Exact Mass386.12
IUPAC NameN-[2-[[3-(2-cyclopropylethynyl)-2-fluorophenyl]methyl]pyrrolidin-3-yl]ethanesulfonamide;hydrochloride
SMILESCCS(=O)(=O)NC1CCNC1Cc1cccc(C#CC2CC2)c1F.Cl
InChIInChI=1S/C18H23FN2O2S.ClH/c1-2-24(22,23)21-16-10-11-20-17(16)12-15-5-3-4-14(18(15)19)9-8-13-6-7-13;/h3-5,13,16-17,20-21H,2,6-7,10-12H2,1H3;1H
InChIKeyCLQOADLECGRHOD-UHFFFAOYSA-N
XLogP2.22
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.92
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[3-(2-cyclopropylethynyl)-2-fluorophenyl]methyl]pyrrolidin-3-yl]ethanesulfonamide;hydrochloride?
The IUPAC name of N-[2-[[3-(2-cyclopropylethynyl)-2-fluorophenyl]methyl]pyrrolidin-3-yl]ethanesulfonamide;hydrochloride (CID 165393569) is N-[2-[[3-(2-cyclopropylethynyl)-2-fluorophenyl]methyl]pyrrolidin-3-yl]ethanesulfonamide;hydrochloride.
What is the SMILES notation for N-[2-[[3-(2-cyclopropylethynyl)-2-fluorophenyl]methyl]pyrrolidin-3-yl]ethanesulfonamide;hydrochloride?
The canonical SMILES for N-[2-[[3-(2-cyclopropylethynyl)-2-fluorophenyl]methyl]pyrrolidin-3-yl]ethanesulfonamide;hydrochloride is CCS(=O)(=O)NC1CCNC1Cc1cccc(C#CC2CC2)c1F.Cl.
What is the InChIKey of N-[2-[[3-(2-cyclopropylethynyl)-2-fluorophenyl]methyl]pyrrolidin-3-yl]ethanesulfonamide;hydrochloride?
The InChIKey is CLQOADLECGRHOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN2O2S.ClH/c1-2-24(22,23)21-16-10-11-20-17(16)12-15-5-3-4-14(18(15)19)9-8-13-6-7-13;/h3-5,13,16-17,20-21H,2,6-7,10-12H2,1H3;1H.
What are the key properties of N-[2-[[3-(2-cyclopropylethynyl)-2-fluorophenyl]methyl]pyrrolidin-3-yl]ethanesulfonamide;hydrochloride?
N-[2-[[3-(2-cyclopropylethynyl)-2-fluorophenyl]methyl]pyrrolidin-3-yl]ethanesulfonamide;hydrochloride has a molecular weight of 386.92 g/mol, XLogP of 2.22, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[3-(2-cyclopropylethynyl)-2-fluorophenyl]methyl]pyrrolidin-3-yl]ethanesulfonamide;hydrochloride is sourced from PubChem (CID 165393569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).