2-[(3S)-3-aminopyrrolidin-1-yl]-3,3,3-trifluoro-N,N-dimethylpropane-1-sulfonamide

C9H18F3N3O2S — CID 112740833

IUPAC2-[(3S)-3-aminopyrrolidin-1-yl]-3,3,3-trifluoro-N,N-dimethylpropane-1-sulfonamide
SMILESCN(C)S(=O)(=O)CC(N1CC[C@H](N)C1)C(F)(F)F
InChIInChI=1S/C9H18F3N3O2S/c1-14(2)18(16,17)6-8(9(10,11)12)15-4-3-7(13)5-15/h7-8H,3-6,13H2,1-2H3/t7-,8?/m0/s1
InChIKeyXCRUZHLYGGNNID-JAMMHHFISA-N
MW289.32 g/mol
LogP-0.16
Rot. Bonds4

About 2-[(3S)-3-aminopyrrolidin-1-yl]-3,3,3-trifluoro-N,N-dimethylpropane-1-sulfonamide

2-[(3S)-3-aminopyrrolidin-1-yl]-3,3,3-trifluoro-N,N-dimethylpropane-1-sulfonamide (PubChem CID 112740833) has the molecular formula C9H18F3N3O2S and a molecular weight of 289.32 g/mol. Its IUPAC name is 2-[(3S)-3-aminopyrrolidin-1-yl]-3,3,3-trifluoro-N,N-dimethylpropane-1-sulfonamide.

Molecular Properties

Compound Name2-[(3S)-3-aminopyrrolidin-1-yl]-3,3,3-trifluoro-N,N-dimethylpropane-1-sulfonamide
PubChem CID112740833
Molecular FormulaC9H18F3N3O2S
Molecular Weight289.32 g/mol
Exact Mass289.11
IUPAC Name2-[(3S)-3-aminopyrrolidin-1-yl]-3,3,3-trifluoro-N,N-dimethylpropane-1-sulfonamide
SMILESCN(C)S(=O)(=O)CC(N1CC[C@H](N)C1)C(F)(F)F
InChIInChI=1S/C9H18F3N3O2S/c1-14(2)18(16,17)6-8(9(10,11)12)15-4-3-7(13)5-15/h7-8H,3-6,13H2,1-2H3/t7-,8?/m0/s1
InChIKeyXCRUZHLYGGNNID-JAMMHHFISA-N
XLogP-0.16
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.32
LogP ≤ 5-0.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(3S)-3-aminopyrrolidin-1-yl]-3,3,3-trifluoro-N,N-dimethylpropane-1-sulfonamide with MolForge

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Related Compounds

N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylpyrrolidin-3-yl]propane-1-sulfonamide
CID 91922807
N-(Pyrrolidin-3-yl)propane-1-sulfonamide
CID 43602878
1,1,2,2,3,3,4,4,4-nonafluoro-N-[(3S)-pyrrolidin-3-yl]butane-1-sulfonamide
CID 24796609
(1-Ethylpyrrolidin-2-yl)methanaminium triflate
CID 138392302
N-[2-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]ethyl]ethanesulfonamide
CID 56791953
N-[(3S)-1-cyclopentylpyrrolidin-3-yl]butane-1-sulfonamide
CID 95322394
2,2,2-trifluoro-N-[[(2S)-pyrrolidin-2-yl]methyl]ethanesulfonamide
CID 59651766
N-[(1-butan-2-yl-4-fluoropyrrolidin-2-yl)methyl]methanesulfonamide
CID 118241809
2-(1-propylpyrrolidin-1-ium-1-yl)-N-(2,2,2-trifluoroethyl)ethanesulfonamide
CID 157045997
2-(1-ethylpyrrolidin-1-ium-1-yl)-N-(2,2,2-trifluoroethyl)ethanesulfonamide
CID 157046006
N-[(3R)-4,4-difluoropyrrolidin-3-yl]methanesulfonamide;hydrochloride
CID 169240282
N-[(3R)-4,4-difluoropyrrolidin-3-yl]methanesulfonamide
CID 169240283

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-aminopyrrolidin-1-yl]-3,3,3-trifluoro-N,N-dimethylpropane-1-sulfonamide?
The IUPAC name of 2-[(3S)-3-aminopyrrolidin-1-yl]-3,3,3-trifluoro-N,N-dimethylpropane-1-sulfonamide (CID 112740833) is 2-[(3S)-3-aminopyrrolidin-1-yl]-3,3,3-trifluoro-N,N-dimethylpropane-1-sulfonamide.
What is the SMILES notation for 2-[(3S)-3-aminopyrrolidin-1-yl]-3,3,3-trifluoro-N,N-dimethylpropane-1-sulfonamide?
The canonical SMILES for 2-[(3S)-3-aminopyrrolidin-1-yl]-3,3,3-trifluoro-N,N-dimethylpropane-1-sulfonamide is CN(C)S(=O)(=O)CC(N1CC[C@H](N)C1)C(F)(F)F.
What is the InChIKey of 2-[(3S)-3-aminopyrrolidin-1-yl]-3,3,3-trifluoro-N,N-dimethylpropane-1-sulfonamide?
The InChIKey is XCRUZHLYGGNNID-JAMMHHFISA-N. The full InChI is InChI=1S/C9H18F3N3O2S/c1-14(2)18(16,17)6-8(9(10,11)12)15-4-3-7(13)5-15/h7-8H,3-6,13H2,1-2H3/t7-,8?/m0/s1.
What are the key properties of 2-[(3S)-3-aminopyrrolidin-1-yl]-3,3,3-trifluoro-N,N-dimethylpropane-1-sulfonamide?
2-[(3S)-3-aminopyrrolidin-1-yl]-3,3,3-trifluoro-N,N-dimethylpropane-1-sulfonamide has a molecular weight of 289.32 g/mol, XLogP of -0.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-aminopyrrolidin-1-yl]-3,3,3-trifluoro-N,N-dimethylpropane-1-sulfonamide is sourced from PubChem (CID 112740833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).