1,1-difluoro-N-[(4S)-4-methoxypyrrolidin-3-yl]methanesulfonamide

C6H12F2N2O3S — CID 43597242

IUPAC1,1-difluoro-N-[(4S)-4-methoxypyrrolidin-3-yl]methanesulfonamide
SMILESCO[C@H]1CNCC1NS(=O)(=O)C(F)F
InChIInChI=1S/C6H12F2N2O3S/c1-13-5-3-9-2-4(5)10-14(11,12)6(7)8/h4-6,9-10H,2-3H2,1H3/t4?,5-/m0/s1
InChIKeyLTYPSTRZPXBJBO-AKGZTFGVSA-N
MW230.24 g/mol
LogP-0.88
Rot. Bonds4

About 1,1-difluoro-N-[(4S)-4-methoxypyrrolidin-3-yl]methanesulfonamide

1,1-difluoro-N-[(4S)-4-methoxypyrrolidin-3-yl]methanesulfonamide (PubChem CID 43597242) has the molecular formula C6H12F2N2O3S and a molecular weight of 230.24 g/mol. Its IUPAC name is 1,1-difluoro-N-[(4S)-4-methoxypyrrolidin-3-yl]methanesulfonamide.

Molecular Properties

Compound Name1,1-difluoro-N-[(4S)-4-methoxypyrrolidin-3-yl]methanesulfonamide
PubChem CID43597242
Molecular FormulaC6H12F2N2O3S
Molecular Weight230.24 g/mol
Exact Mass230.05
IUPAC Name1,1-difluoro-N-[(4S)-4-methoxypyrrolidin-3-yl]methanesulfonamide
SMILESCO[C@H]1CNCC1NS(=O)(=O)C(F)F
InChIInChI=1S/C6H12F2N2O3S/c1-13-5-3-9-2-4(5)10-14(11,12)6(7)8/h4-6,9-10H,2-3H2,1H3/t4?,5-/m0/s1
InChIKeyLTYPSTRZPXBJBO-AKGZTFGVSA-N
XLogP-0.88
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.24
LogP ≤ 5-0.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1,1,1-trifluoro-N-[(4S)-4-methoxypyrrolidin-3-yl]methanesulfonamide
CID 43597216
1,1,1-trifluoro-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methylmethanesulfonamide
CID 43598445
1,1-difluoro-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methylmethanesulfonamide
CID 43598471
1,1,1-trifluoro-N-(4-methoxypyrrolidin-3-yl)methanesulfonamide
CID 74884687
1,1-difluoro-N-(4-methoxypyrrolidin-3-yl)methanesulfonamide
CID 74884713
1,1,1-trifluoro-N-(4-hydroxypyrrolidin-3-yl)-N-methylmethanesulfonamide
CID 74885047
1,1-difluoro-N-(4-hydroxypyrrolidin-3-yl)-N-methylmethanesulfonamide
CID 74885073
4,4,4-trifluoro-N-[(4S)-4-methoxypyrrolidin-3-yl]butane-1-sulfonamide
CID 83058792
1,1,1-trifluoro-N-[(3S,4S)-4-methoxypyrrolidin-3-yl]methanesulfonamide
CID 93212686
1,1-difluoro-N-[(3S,4S)-4-hydroxypyrrolidin-3-yl]-N-methylmethanesulfonamide
CID 96402655
1,1,1-trifluoro-N-[(3R,4R)-4-methoxypyrrolidin-3-yl]methanesulfonamide
CID 96408075
N-[(3R,4R)-4-hydroxy-1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]methanesulfonamide
CID 110133163

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-N-[(4S)-4-methoxypyrrolidin-3-yl]methanesulfonamide?
The IUPAC name of 1,1-difluoro-N-[(4S)-4-methoxypyrrolidin-3-yl]methanesulfonamide (CID 43597242) is 1,1-difluoro-N-[(4S)-4-methoxypyrrolidin-3-yl]methanesulfonamide.
What is the SMILES notation for 1,1-difluoro-N-[(4S)-4-methoxypyrrolidin-3-yl]methanesulfonamide?
The canonical SMILES for 1,1-difluoro-N-[(4S)-4-methoxypyrrolidin-3-yl]methanesulfonamide is CO[C@H]1CNCC1NS(=O)(=O)C(F)F.
What is the InChIKey of 1,1-difluoro-N-[(4S)-4-methoxypyrrolidin-3-yl]methanesulfonamide?
The InChIKey is LTYPSTRZPXBJBO-AKGZTFGVSA-N. The full InChI is InChI=1S/C6H12F2N2O3S/c1-13-5-3-9-2-4(5)10-14(11,12)6(7)8/h4-6,9-10H,2-3H2,1H3/t4?,5-/m0/s1.
What are the key properties of 1,1-difluoro-N-[(4S)-4-methoxypyrrolidin-3-yl]methanesulfonamide?
1,1-difluoro-N-[(4S)-4-methoxypyrrolidin-3-yl]methanesulfonamide has a molecular weight of 230.24 g/mol, XLogP of -0.88, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-N-[(4S)-4-methoxypyrrolidin-3-yl]methanesulfonamide is sourced from PubChem (CID 43597242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).