(4,4-difluoropyrrolidin-2-yl)-(3-pyrrolidin-1-ylsulfonylpyrrolidin-1-yl)methanone

C13H21F2N3O3S — CID 120955019

IUPAC(4,4-difluoropyrrolidin-2-yl)-(3-pyrrolidin-1-ylsulfonylpyrrolidin-1-yl)methanone
SMILESO=C(C1CC(F)(F)CN1)N1CCC(S(=O)(=O)N2CCCC2)C1
InChIInChI=1S/C13H21F2N3O3S/c14-13(15)7-11(16-9-13)12(19)17-6-3-10(8-17)22(20,21)18-4-1-2-5-18/h10-11,16H,1-9H2
InChIKeyJQHDHVFEEXAJLF-UHFFFAOYSA-N
MW337.39 g/mol
LogP0.01
Rot. Bonds3

About (4,4-difluoropyrrolidin-2-yl)-(3-pyrrolidin-1-ylsulfonylpyrrolidin-1-yl)methanone

(4,4-difluoropyrrolidin-2-yl)-(3-pyrrolidin-1-ylsulfonylpyrrolidin-1-yl)methanone (PubChem CID 120955019) has the molecular formula C13H21F2N3O3S and a molecular weight of 337.39 g/mol. Its IUPAC name is (4,4-difluoropyrrolidin-2-yl)-(3-pyrrolidin-1-ylsulfonylpyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name(4,4-difluoropyrrolidin-2-yl)-(3-pyrrolidin-1-ylsulfonylpyrrolidin-1-yl)methanone
PubChem CID120955019
Molecular FormulaC13H21F2N3O3S
Molecular Weight337.39 g/mol
Exact Mass337.13
IUPAC Name(4,4-difluoropyrrolidin-2-yl)-(3-pyrrolidin-1-ylsulfonylpyrrolidin-1-yl)methanone
SMILESO=C(C1CC(F)(F)CN1)N1CCC(S(=O)(=O)N2CCCC2)C1
InChIInChI=1S/C13H21F2N3O3S/c14-13(15)7-11(16-9-13)12(19)17-6-3-10(8-17)22(20,21)18-4-1-2-5-18/h10-11,16H,1-9H2
InChIKeyJQHDHVFEEXAJLF-UHFFFAOYSA-N
XLogP0.01
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.39
LogP ≤ 50.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4,4-difluoropyrrolidin-2-yl)-(3-pyrrolidin-1-ylsulfonylpyrrolidin-1-yl)methanone?
The IUPAC name of (4,4-difluoropyrrolidin-2-yl)-(3-pyrrolidin-1-ylsulfonylpyrrolidin-1-yl)methanone (CID 120955019) is (4,4-difluoropyrrolidin-2-yl)-(3-pyrrolidin-1-ylsulfonylpyrrolidin-1-yl)methanone.
What is the SMILES notation for (4,4-difluoropyrrolidin-2-yl)-(3-pyrrolidin-1-ylsulfonylpyrrolidin-1-yl)methanone?
The canonical SMILES for (4,4-difluoropyrrolidin-2-yl)-(3-pyrrolidin-1-ylsulfonylpyrrolidin-1-yl)methanone is O=C(C1CC(F)(F)CN1)N1CCC(S(=O)(=O)N2CCCC2)C1.
What is the InChIKey of (4,4-difluoropyrrolidin-2-yl)-(3-pyrrolidin-1-ylsulfonylpyrrolidin-1-yl)methanone?
The InChIKey is JQHDHVFEEXAJLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F2N3O3S/c14-13(15)7-11(16-9-13)12(19)17-6-3-10(8-17)22(20,21)18-4-1-2-5-18/h10-11,16H,1-9H2.
What are the key properties of (4,4-difluoropyrrolidin-2-yl)-(3-pyrrolidin-1-ylsulfonylpyrrolidin-1-yl)methanone?
(4,4-difluoropyrrolidin-2-yl)-(3-pyrrolidin-1-ylsulfonylpyrrolidin-1-yl)methanone has a molecular weight of 337.39 g/mol, XLogP of 0.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-difluoropyrrolidin-2-yl)-(3-pyrrolidin-1-ylsulfonylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 120955019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).