4,4,4-trifluoro-N-(4-methylpyrrolidin-3-yl)butane-1-sulfonamide

C9H17F3N2O2S — CID 113457497

IUPAC4,4,4-trifluoro-N-(4-methylpyrrolidin-3-yl)butane-1-sulfonamide
SMILESCC1CNCC1NS(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C9H17F3N2O2S/c1-7-5-13-6-8(7)14-17(15,16)4-2-3-9(10,11)12/h7-8,13-14H,2-6H2,1H3
InChIKeyDQNJRHPCLZMMBT-UHFFFAOYSA-N
MW274.31 g/mol
LogP0.86
Rot. Bonds5

About 4,4,4-trifluoro-N-(4-methylpyrrolidin-3-yl)butane-1-sulfonamide

4,4,4-trifluoro-N-(4-methylpyrrolidin-3-yl)butane-1-sulfonamide (PubChem CID 113457497) has the molecular formula C9H17F3N2O2S and a molecular weight of 274.31 g/mol. Its IUPAC name is 4,4,4-trifluoro-N-(4-methylpyrrolidin-3-yl)butane-1-sulfonamide.

Molecular Properties

Compound Name4,4,4-trifluoro-N-(4-methylpyrrolidin-3-yl)butane-1-sulfonamide
PubChem CID113457497
Molecular FormulaC9H17F3N2O2S
Molecular Weight274.31 g/mol
Exact Mass274.10
IUPAC Name4,4,4-trifluoro-N-(4-methylpyrrolidin-3-yl)butane-1-sulfonamide
SMILESCC1CNCC1NS(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C9H17F3N2O2S/c1-7-5-13-6-8(7)14-17(15,16)4-2-3-9(10,11)12/h7-8,13-14H,2-6H2,1H3
InChIKeyDQNJRHPCLZMMBT-UHFFFAOYSA-N
XLogP0.86
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.31
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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
rac-(3R,4R)-N,N-dimethyl-4-(trifluoromethyl)pyrrolidine-3-sulfonamide
CID 100756960
1,1,2,2,3,3,4,4,4-nonafluoro-N-[(3S)-pyrrolidin-3-yl]butane-1-sulfonamide
CID 24796609
4-(Trifluoromethyl)pyrrolidine-3-sulfonic acid diethylamide
CID 129876827
N-methyl-1-[(3R)-1-(4,4,4-trifluorobutylsulfonyl)pyrrolidin-3-yl]methanamine
CID 99922163
N-[(3R)-4,4-difluoropyrrolidin-3-yl]methanesulfonamide
CID 169240283
2-[(3R)-5,5-difluoropiperidin-3-yl]-5-methyl-1,2-thiazolidine 1,1-dioxide
CID 171523782
2-(5,5-Difluoropiperidin-3-yl)-5-methyl-1,2-thiazolidine 1,1-dioxide
CID 171523824
(5R)-2-[(3R)-5,5-difluoropiperidin-3-yl]-5-methyl-1,2-thiazolidine 1,1-dioxide
CID 171523858
2-[(3R)-5,5-difluoropiperidin-3-yl]-5,5-dimethyl-1,2-thiazolidine 1,1-dioxide
CID 171524069
N-(4,4-difluoro-3-methylpyrrolidin-3-yl)methanesulfonamide
CID 171651134

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-N-(4-methylpyrrolidin-3-yl)butane-1-sulfonamide?
The IUPAC name of 4,4,4-trifluoro-N-(4-methylpyrrolidin-3-yl)butane-1-sulfonamide (CID 113457497) is 4,4,4-trifluoro-N-(4-methylpyrrolidin-3-yl)butane-1-sulfonamide.
What is the SMILES notation for 4,4,4-trifluoro-N-(4-methylpyrrolidin-3-yl)butane-1-sulfonamide?
The canonical SMILES for 4,4,4-trifluoro-N-(4-methylpyrrolidin-3-yl)butane-1-sulfonamide is CC1CNCC1NS(=O)(=O)CCCC(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-N-(4-methylpyrrolidin-3-yl)butane-1-sulfonamide?
The InChIKey is DQNJRHPCLZMMBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F3N2O2S/c1-7-5-13-6-8(7)14-17(15,16)4-2-3-9(10,11)12/h7-8,13-14H,2-6H2,1H3.
What are the key properties of 4,4,4-trifluoro-N-(4-methylpyrrolidin-3-yl)butane-1-sulfonamide?
4,4,4-trifluoro-N-(4-methylpyrrolidin-3-yl)butane-1-sulfonamide has a molecular weight of 274.31 g/mol, XLogP of 0.86, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-N-(4-methylpyrrolidin-3-yl)butane-1-sulfonamide is sourced from PubChem (CID 113457497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).