3-[(4,4-difluoropiperidin-1-yl)methyl]-N,N-diethyl-3-hydroxypyrrolidine-1-sulfonamide

C14H27F2N3O3S — CID 110097929

IUPAC3-[(4,4-difluoropiperidin-1-yl)methyl]-N,N-diethyl-3-hydroxypyrrolidine-1-sulfonamide
SMILESCCN(CC)S(=O)(=O)N1CCC(O)(CN2CCC(F)(F)CC2)C1
InChIInChI=1S/C14H27F2N3O3S/c1-3-18(4-2)23(21,22)19-10-5-13(20,12-19)11-17-8-6-14(15,16)7-9-17/h20H,3-12H2,1-2H3
InChIKeyLNVYFYDQVRRXSG-UHFFFAOYSA-N
MW355.45 g/mol
LogP0.74
Rot. Bonds6

About 3-[(4,4-difluoropiperidin-1-yl)methyl]-N,N-diethyl-3-hydroxypyrrolidine-1-sulfonamide

3-[(4,4-difluoropiperidin-1-yl)methyl]-N,N-diethyl-3-hydroxypyrrolidine-1-sulfonamide (PubChem CID 110097929) has the molecular formula C14H27F2N3O3S and a molecular weight of 355.45 g/mol. Its IUPAC name is 3-[(4,4-difluoropiperidin-1-yl)methyl]-N,N-diethyl-3-hydroxypyrrolidine-1-sulfonamide.

Molecular Properties

Compound Name3-[(4,4-difluoropiperidin-1-yl)methyl]-N,N-diethyl-3-hydroxypyrrolidine-1-sulfonamide
PubChem CID110097929
Molecular FormulaC14H27F2N3O3S
Molecular Weight355.45 g/mol
Exact Mass355.17
IUPAC Name3-[(4,4-difluoropiperidin-1-yl)methyl]-N,N-diethyl-3-hydroxypyrrolidine-1-sulfonamide
SMILESCCN(CC)S(=O)(=O)N1CCC(O)(CN2CCC(F)(F)CC2)C1
InChIInChI=1S/C14H27F2N3O3S/c1-3-18(4-2)23(21,22)19-10-5-13(20,12-19)11-17-8-6-14(15,16)7-9-17/h20H,3-12H2,1-2H3
InChIKeyLNVYFYDQVRRXSG-UHFFFAOYSA-N
XLogP0.74
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.45
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(4,4-difluoropiperidin-1-yl)methyl]-N,N-diethyl-3-hydroxypyrrolidine-1-sulfonamide?
The IUPAC name of 3-[(4,4-difluoropiperidin-1-yl)methyl]-N,N-diethyl-3-hydroxypyrrolidine-1-sulfonamide (CID 110097929) is 3-[(4,4-difluoropiperidin-1-yl)methyl]-N,N-diethyl-3-hydroxypyrrolidine-1-sulfonamide.
What is the SMILES notation for 3-[(4,4-difluoropiperidin-1-yl)methyl]-N,N-diethyl-3-hydroxypyrrolidine-1-sulfonamide?
The canonical SMILES for 3-[(4,4-difluoropiperidin-1-yl)methyl]-N,N-diethyl-3-hydroxypyrrolidine-1-sulfonamide is CCN(CC)S(=O)(=O)N1CCC(O)(CN2CCC(F)(F)CC2)C1.
What is the InChIKey of 3-[(4,4-difluoropiperidin-1-yl)methyl]-N,N-diethyl-3-hydroxypyrrolidine-1-sulfonamide?
The InChIKey is LNVYFYDQVRRXSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27F2N3O3S/c1-3-18(4-2)23(21,22)19-10-5-13(20,12-19)11-17-8-6-14(15,16)7-9-17/h20H,3-12H2,1-2H3.
What are the key properties of 3-[(4,4-difluoropiperidin-1-yl)methyl]-N,N-diethyl-3-hydroxypyrrolidine-1-sulfonamide?
3-[(4,4-difluoropiperidin-1-yl)methyl]-N,N-diethyl-3-hydroxypyrrolidine-1-sulfonamide has a molecular weight of 355.45 g/mol, XLogP of 0.74, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,4-difluoropiperidin-1-yl)methyl]-N,N-diethyl-3-hydroxypyrrolidine-1-sulfonamide is sourced from PubChem (CID 110097929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).