1,1-difluoro-N-(pyrrolidin-3-ylmethyl)methanesulfonamide

C6H12F2N2O2S — CID 80563257

IUPAC1,1-difluoro-N-(pyrrolidin-3-ylmethyl)methanesulfonamide
SMILESO=S(=O)(NCC1CCNC1)C(F)F
InChIInChI=1S/C6H12F2N2O2S/c7-6(8)13(11,12)10-4-5-1-2-9-3-5/h5-6,9-10H,1-4H2
InChIKeyPDQLUCHRWWJFPL-UHFFFAOYSA-N
MW214.24 g/mol
LogP-0.26
Rot. Bonds4

About 1,1-difluoro-N-(pyrrolidin-3-ylmethyl)methanesulfonamide

1,1-difluoro-N-(pyrrolidin-3-ylmethyl)methanesulfonamide (PubChem CID 80563257) has the molecular formula C6H12F2N2O2S and a molecular weight of 214.24 g/mol. Its IUPAC name is 1,1-difluoro-N-(pyrrolidin-3-ylmethyl)methanesulfonamide.

Molecular Properties

Compound Name1,1-difluoro-N-(pyrrolidin-3-ylmethyl)methanesulfonamide
PubChem CID80563257
Molecular FormulaC6H12F2N2O2S
Molecular Weight214.24 g/mol
Exact Mass214.06
IUPAC Name1,1-difluoro-N-(pyrrolidin-3-ylmethyl)methanesulfonamide
SMILESO=S(=O)(NCC1CCNC1)C(F)F
InChIInChI=1S/C6H12F2N2O2S/c7-6(8)13(11,12)10-4-5-1-2-9-3-5/h5-6,9-10H,1-4H2
InChIKeyPDQLUCHRWWJFPL-UHFFFAOYSA-N
XLogP-0.26
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.24
LogP ≤ 5-0.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-N-(pyrrolidin-3-ylmethyl)methanesulfonamide?
The IUPAC name of 1,1-difluoro-N-(pyrrolidin-3-ylmethyl)methanesulfonamide (CID 80563257) is 1,1-difluoro-N-(pyrrolidin-3-ylmethyl)methanesulfonamide.
What is the SMILES notation for 1,1-difluoro-N-(pyrrolidin-3-ylmethyl)methanesulfonamide?
The canonical SMILES for 1,1-difluoro-N-(pyrrolidin-3-ylmethyl)methanesulfonamide is O=S(=O)(NCC1CCNC1)C(F)F.
What is the InChIKey of 1,1-difluoro-N-(pyrrolidin-3-ylmethyl)methanesulfonamide?
The InChIKey is PDQLUCHRWWJFPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12F2N2O2S/c7-6(8)13(11,12)10-4-5-1-2-9-3-5/h5-6,9-10H,1-4H2.
What are the key properties of 1,1-difluoro-N-(pyrrolidin-3-ylmethyl)methanesulfonamide?
1,1-difluoro-N-(pyrrolidin-3-ylmethyl)methanesulfonamide has a molecular weight of 214.24 g/mol, XLogP of -0.26, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-N-(pyrrolidin-3-ylmethyl)methanesulfonamide is sourced from PubChem (CID 80563257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).