4,4,4-trifluoro-N-propan-2-yl-N-(pyrrolidin-2-ylmethyl)butane-1-sulfonamide

C12H23F3N2O2S — CID 106607439

IUPAC4,4,4-trifluoro-N-propan-2-yl-N-(pyrrolidin-2-ylmethyl)butane-1-sulfonamide
SMILESCC(C)N(CC1CCCN1)S(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C12H23F3N2O2S/c1-10(2)17(9-11-5-3-7-16-11)20(18,19)8-4-6-12(13,14)15/h10-11,16H,3-9H2,1-2H3
InChIKeyZRAYWKOSKWFDBW-UHFFFAOYSA-N
MW316.39 g/mol
LogP2.12
Rot. Bonds7

About 4,4,4-trifluoro-N-propan-2-yl-N-(pyrrolidin-2-ylmethyl)butane-1-sulfonamide

4,4,4-trifluoro-N-propan-2-yl-N-(pyrrolidin-2-ylmethyl)butane-1-sulfonamide (PubChem CID 106607439) has the molecular formula C12H23F3N2O2S and a molecular weight of 316.39 g/mol. Its IUPAC name is 4,4,4-trifluoro-N-propan-2-yl-N-(pyrrolidin-2-ylmethyl)butane-1-sulfonamide.

Molecular Properties

Compound Name4,4,4-trifluoro-N-propan-2-yl-N-(pyrrolidin-2-ylmethyl)butane-1-sulfonamide
PubChem CID106607439
Molecular FormulaC12H23F3N2O2S
Molecular Weight316.39 g/mol
Exact Mass316.14
IUPAC Name4,4,4-trifluoro-N-propan-2-yl-N-(pyrrolidin-2-ylmethyl)butane-1-sulfonamide
SMILESCC(C)N(CC1CCCN1)S(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C12H23F3N2O2S/c1-10(2)17(9-11-5-3-7-16-11)20(18,19)8-4-6-12(13,14)15/h10-11,16H,3-9H2,1-2H3
InChIKeyZRAYWKOSKWFDBW-UHFFFAOYSA-N
XLogP2.12
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.39
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2S)-2-Pyrrolidinylmethyl]-trifluoromethanesulfonamide
CID 11368252
(R)-1,1,1-Trifluoro-N-(pyrrolidin-2-ylmethyl)methanesulfonamide
CID 70700475
1,1,1-Trifluoro-N-(pyrrolidin-2-ylmethyl)methanesulfonamide
CID 53412406
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-ethylpyrrolidin-3-yl)cyclopropanesulfonamide
CID 171359320
1,1,1-trifluoro-N-[(5R)-5-methylpyrrolidin-3-yl]methanesulfonamide
CID 58880493
2,2,2-trifluoro-N-[[(2S)-pyrrolidin-2-yl]methyl]ethanesulfonamide
CID 59651766
1,1,1-trifluoro-N-[(3R,5R)-5-methylpyrrolidin-3-yl]methanesulfonamide
CID 71194432
N-[(1-butan-2-yl-4-fluoropyrrolidin-2-yl)methyl]methanesulfonamide
CID 118241809
3-(1,1-Difluoroethyl)-1-ethylsulfonylpiperazine
CID 137536927

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-N-propan-2-yl-N-(pyrrolidin-2-ylmethyl)butane-1-sulfonamide?
The IUPAC name of 4,4,4-trifluoro-N-propan-2-yl-N-(pyrrolidin-2-ylmethyl)butane-1-sulfonamide (CID 106607439) is 4,4,4-trifluoro-N-propan-2-yl-N-(pyrrolidin-2-ylmethyl)butane-1-sulfonamide.
What is the SMILES notation for 4,4,4-trifluoro-N-propan-2-yl-N-(pyrrolidin-2-ylmethyl)butane-1-sulfonamide?
The canonical SMILES for 4,4,4-trifluoro-N-propan-2-yl-N-(pyrrolidin-2-ylmethyl)butane-1-sulfonamide is CC(C)N(CC1CCCN1)S(=O)(=O)CCCC(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-N-propan-2-yl-N-(pyrrolidin-2-ylmethyl)butane-1-sulfonamide?
The InChIKey is ZRAYWKOSKWFDBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23F3N2O2S/c1-10(2)17(9-11-5-3-7-16-11)20(18,19)8-4-6-12(13,14)15/h10-11,16H,3-9H2,1-2H3.
What are the key properties of 4,4,4-trifluoro-N-propan-2-yl-N-(pyrrolidin-2-ylmethyl)butane-1-sulfonamide?
4,4,4-trifluoro-N-propan-2-yl-N-(pyrrolidin-2-ylmethyl)butane-1-sulfonamide has a molecular weight of 316.39 g/mol, XLogP of 2.12, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-N-propan-2-yl-N-(pyrrolidin-2-ylmethyl)butane-1-sulfonamide is sourced from PubChem (CID 106607439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).