4,4,4-trifluoro-N-[(3-hydroxypyrrolidin-3-yl)methyl]butane-1-sulfonamide

C9H17F3N2O3S — CID 114760060

IUPAC4,4,4-trifluoro-N-[(3-hydroxypyrrolidin-3-yl)methyl]butane-1-sulfonamide
SMILESO=S(=O)(CCCC(F)(F)F)NCC1(O)CCNC1
InChIInChI=1S/C9H17F3N2O3S/c10-9(11,12)2-1-5-18(16,17)14-7-8(15)3-4-13-6-8/h13-15H,1-7H2
InChIKeySDKRTLQWBPPVBN-UHFFFAOYSA-N
MW290.31 g/mol
LogP-0.03
Rot. Bonds6

About 4,4,4-trifluoro-N-[(3-hydroxypyrrolidin-3-yl)methyl]butane-1-sulfonamide

4,4,4-trifluoro-N-[(3-hydroxypyrrolidin-3-yl)methyl]butane-1-sulfonamide (PubChem CID 114760060) has the molecular formula C9H17F3N2O3S and a molecular weight of 290.31 g/mol. Its IUPAC name is 4,4,4-trifluoro-N-[(3-hydroxypyrrolidin-3-yl)methyl]butane-1-sulfonamide.

Molecular Properties

Compound Name4,4,4-trifluoro-N-[(3-hydroxypyrrolidin-3-yl)methyl]butane-1-sulfonamide
PubChem CID114760060
Molecular FormulaC9H17F3N2O3S
Molecular Weight290.31 g/mol
Exact Mass290.09
IUPAC Name4,4,4-trifluoro-N-[(3-hydroxypyrrolidin-3-yl)methyl]butane-1-sulfonamide
SMILESO=S(=O)(CCCC(F)(F)F)NCC1(O)CCNC1
InChIInChI=1S/C9H17F3N2O3S/c10-9(11,12)2-1-5-18(16,17)14-7-8(15)3-4-13-6-8/h13-15H,1-7H2
InChIKeySDKRTLQWBPPVBN-UHFFFAOYSA-N
XLogP-0.03
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.31
LogP ≤ 5-0.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1-Aminobutan-2-ylsulfonyl)-3-(trifluoromethyl)pyrrolidin-3-ol
CID 112737677
1-(1-Aminopropan-2-ylsulfonyl)-3-(trifluoromethyl)pyrrolidin-3-ol
CID 112737678
3-Methyl-1-(4,4,4-trifluorobutylsulfonyl)pyrrolidin-3-ol
CID 113356087
4,4,4-trifluoro-N-[(3-hydroxypyrrolidin-3-yl)methyl]-N-methylbutane-1-sulfonamide
CID 114759965
1,1-difluoro-N-[(3-hydroxypyrrolidin-3-yl)methyl]-N-methylmethanesulfonamide
CID 114759997
1,1-difluoro-N-[(3-hydroxypyrrolidin-3-yl)methyl]methanesulfonamide
CID 114760085
3-Hydroxy-3-[[methyl(2,2,2-trifluoroethylsulfamoyl)amino]methyl]pyrrolidine
CID 114805127
2-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-N,N-dimethylethanesulfonamide
CID 132372952
N-ethyl-1-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)pyrrolidine-3-sulfonamide
CID 132373259
N-(2-hydroxy-2-methylpropyl)-N-methylpyrrolidine-3-sulfonamide
CID 79386128
N-ethyl-N-(2-hydroxy-2-methylpropyl)pyrrolidine-3-sulfonamide
CID 79386205
1-(1-Aminobutan-2-ylsulfonyl)-3-methylpyrrolidin-3-ol
CID 103355757

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-N-[(3-hydroxypyrrolidin-3-yl)methyl]butane-1-sulfonamide?
The IUPAC name of 4,4,4-trifluoro-N-[(3-hydroxypyrrolidin-3-yl)methyl]butane-1-sulfonamide (CID 114760060) is 4,4,4-trifluoro-N-[(3-hydroxypyrrolidin-3-yl)methyl]butane-1-sulfonamide.
What is the SMILES notation for 4,4,4-trifluoro-N-[(3-hydroxypyrrolidin-3-yl)methyl]butane-1-sulfonamide?
The canonical SMILES for 4,4,4-trifluoro-N-[(3-hydroxypyrrolidin-3-yl)methyl]butane-1-sulfonamide is O=S(=O)(CCCC(F)(F)F)NCC1(O)CCNC1.
What is the InChIKey of 4,4,4-trifluoro-N-[(3-hydroxypyrrolidin-3-yl)methyl]butane-1-sulfonamide?
The InChIKey is SDKRTLQWBPPVBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F3N2O3S/c10-9(11,12)2-1-5-18(16,17)14-7-8(15)3-4-13-6-8/h13-15H,1-7H2.
What are the key properties of 4,4,4-trifluoro-N-[(3-hydroxypyrrolidin-3-yl)methyl]butane-1-sulfonamide?
4,4,4-trifluoro-N-[(3-hydroxypyrrolidin-3-yl)methyl]butane-1-sulfonamide has a molecular weight of 290.31 g/mol, XLogP of -0.03, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-N-[(3-hydroxypyrrolidin-3-yl)methyl]butane-1-sulfonamide is sourced from PubChem (CID 114760060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).