1-ethylsulfonyl-3-[[(4-fluorophenyl)methyl-methylamino]methyl]pyrrolidin-3-ol

C15H23FN2O3S — CID 127248085

IUPAC1-ethylsulfonyl-3-[[(4-fluorophenyl)methyl-methylamino]methyl]pyrrolidin-3-ol
SMILESCCS(=O)(=O)N1CCC(O)(CN(C)Cc2ccc(F)cc2)C1
InChIInChI=1S/C15H23FN2O3S/c1-3-22(20,21)18-9-8-15(19,12-18)11-17(2)10-13-4-6-14(16)7-5-13/h4-7,19H,3,8-12H2,1-2H3
InChIKeyDLCRFYOHFBGXIN-UHFFFAOYSA-N
MW330.42 g/mol
LogP1.04
Rot. Bonds6

About 1-ethylsulfonyl-3-[[(4-fluorophenyl)methyl-methylamino]methyl]pyrrolidin-3-ol

1-ethylsulfonyl-3-[[(4-fluorophenyl)methyl-methylamino]methyl]pyrrolidin-3-ol (PubChem CID 127248085) has the molecular formula C15H23FN2O3S and a molecular weight of 330.42 g/mol. Its IUPAC name is 1-ethylsulfonyl-3-[[(4-fluorophenyl)methyl-methylamino]methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name1-ethylsulfonyl-3-[[(4-fluorophenyl)methyl-methylamino]methyl]pyrrolidin-3-ol
PubChem CID127248085
Molecular FormulaC15H23FN2O3S
Molecular Weight330.42 g/mol
Exact Mass330.14
IUPAC Name1-ethylsulfonyl-3-[[(4-fluorophenyl)methyl-methylamino]methyl]pyrrolidin-3-ol
SMILESCCS(=O)(=O)N1CCC(O)(CN(C)Cc2ccc(F)cc2)C1
InChIInChI=1S/C15H23FN2O3S/c1-3-22(20,21)18-9-8-15(19,12-18)11-17(2)10-13-4-6-14(16)7-5-13/h4-7,19H,3,8-12H2,1-2H3
InChIKeyDLCRFYOHFBGXIN-UHFFFAOYSA-N
XLogP1.04
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-ethylsulfonyl-3-[[(4-fluorophenyl)methyl-methylamino]methyl]pyrrolidin-3-ol?
The IUPAC name of 1-ethylsulfonyl-3-[[(4-fluorophenyl)methyl-methylamino]methyl]pyrrolidin-3-ol (CID 127248085) is 1-ethylsulfonyl-3-[[(4-fluorophenyl)methyl-methylamino]methyl]pyrrolidin-3-ol.
What is the SMILES notation for 1-ethylsulfonyl-3-[[(4-fluorophenyl)methyl-methylamino]methyl]pyrrolidin-3-ol?
The canonical SMILES for 1-ethylsulfonyl-3-[[(4-fluorophenyl)methyl-methylamino]methyl]pyrrolidin-3-ol is CCS(=O)(=O)N1CCC(O)(CN(C)Cc2ccc(F)cc2)C1.
What is the InChIKey of 1-ethylsulfonyl-3-[[(4-fluorophenyl)methyl-methylamino]methyl]pyrrolidin-3-ol?
The InChIKey is DLCRFYOHFBGXIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23FN2O3S/c1-3-22(20,21)18-9-8-15(19,12-18)11-17(2)10-13-4-6-14(16)7-5-13/h4-7,19H,3,8-12H2,1-2H3.
What are the key properties of 1-ethylsulfonyl-3-[[(4-fluorophenyl)methyl-methylamino]methyl]pyrrolidin-3-ol?
1-ethylsulfonyl-3-[[(4-fluorophenyl)methyl-methylamino]methyl]pyrrolidin-3-ol has a molecular weight of 330.42 g/mol, XLogP of 1.04, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfonyl-3-[[(4-fluorophenyl)methyl-methylamino]methyl]pyrrolidin-3-ol is sourced from PubChem (CID 127248085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).