4,4,4-trifluoro-N-(pyrrolidin-3-ylmethyl)butane-1-sulfonamide

C9H17F3N2O2S — CID 83060140

IUPAC4,4,4-trifluoro-N-(pyrrolidin-3-ylmethyl)butane-1-sulfonamide
SMILESO=S(=O)(CCCC(F)(F)F)NCC1CCNC1
InChIInChI=1S/C9H17F3N2O2S/c10-9(11,12)3-1-5-17(15,16)14-7-8-2-4-13-6-8/h8,13-14H,1-7H2
InChIKeyJTMYXBKTOWQLHF-UHFFFAOYSA-N
MW274.31 g/mol
LogP0.86
Rot. Bonds6

About 4,4,4-trifluoro-N-(pyrrolidin-3-ylmethyl)butane-1-sulfonamide

4,4,4-trifluoro-N-(pyrrolidin-3-ylmethyl)butane-1-sulfonamide (PubChem CID 83060140) has the molecular formula C9H17F3N2O2S and a molecular weight of 274.31 g/mol. Its IUPAC name is 4,4,4-trifluoro-N-(pyrrolidin-3-ylmethyl)butane-1-sulfonamide.

Molecular Properties

Compound Name4,4,4-trifluoro-N-(pyrrolidin-3-ylmethyl)butane-1-sulfonamide
PubChem CID83060140
Molecular FormulaC9H17F3N2O2S
Molecular Weight274.31 g/mol
Exact Mass274.10
IUPAC Name4,4,4-trifluoro-N-(pyrrolidin-3-ylmethyl)butane-1-sulfonamide
SMILESO=S(=O)(CCCC(F)(F)F)NCC1CCNC1
InChIInChI=1S/C9H17F3N2O2S/c10-9(11,12)3-1-5-17(15,16)14-7-8-2-4-13-6-8/h8,13-14H,1-7H2
InChIKeyJTMYXBKTOWQLHF-UHFFFAOYSA-N
XLogP0.86
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
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

4,4,4-trifluoro-N-(piperidin-3-ylmethyl)butane-1-sulfonamide;hydrochloride
CID 120874709
methyl 4-(pyrrolidin-3-ylmethylsulfamoyl)butanoate
CID 80563588
N-[[(3S)-pyrrolidin-3-yl]methyl]methanesulfonamide
CID 66653276
N-[[(3R)-pyrrolidin-3-yl]methyl]methanesulfonamide
CID 55296076
4,4,4-trifluoro-N-[(3S,4R)-3-methylpiperidin-4-yl]butane-1-sulfonamide
CID 99920907
2-(pyrrolidin-3-ylmethylsulfamoyl)acetic acid
CID 80563346
2,2,2-trifluoro-N-(piperidin-4-ylmethylsulfamoyl)ethanamine
CID 114807420
N-methyl-2-pyrrolidin-3-ylethanesulfonamide
CID 115019215
N-(2-pyrrolidin-3-ylethyl)butane-1-sulfonamide
CID 63623248
2-methylsulfonyl-N-(piperidin-4-ylmethyl)ethanesulfonamide
CID 63245223
3-methyl-N-(piperidin-3-ylmethyl)butane-1-sulfonamide
CID 63855498
N-[[(3S)-piperidin-3-yl]methyl]but-3-ene-1-sulfonamide
CID 124681889

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-N-(pyrrolidin-3-ylmethyl)butane-1-sulfonamide?
The IUPAC name of 4,4,4-trifluoro-N-(pyrrolidin-3-ylmethyl)butane-1-sulfonamide (CID 83060140) is 4,4,4-trifluoro-N-(pyrrolidin-3-ylmethyl)butane-1-sulfonamide.
What is the SMILES notation for 4,4,4-trifluoro-N-(pyrrolidin-3-ylmethyl)butane-1-sulfonamide?
The canonical SMILES for 4,4,4-trifluoro-N-(pyrrolidin-3-ylmethyl)butane-1-sulfonamide is O=S(=O)(CCCC(F)(F)F)NCC1CCNC1.
What is the InChIKey of 4,4,4-trifluoro-N-(pyrrolidin-3-ylmethyl)butane-1-sulfonamide?
The InChIKey is JTMYXBKTOWQLHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F3N2O2S/c10-9(11,12)3-1-5-17(15,16)14-7-8-2-4-13-6-8/h8,13-14H,1-7H2.
What are the key properties of 4,4,4-trifluoro-N-(pyrrolidin-3-ylmethyl)butane-1-sulfonamide?
4,4,4-trifluoro-N-(pyrrolidin-3-ylmethyl)butane-1-sulfonamide has a molecular weight of 274.31 g/mol, XLogP of 0.86, 6 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-(pyrrolidin-3-ylmethyl)butane-1-sulfonamide is sourced from PubChem (CID 83060140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).