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

C12H21F3N2O2S — CID 106599531

IUPACN-cyclopropyl-4,4,4-trifluoro-N-(pyrrolidin-2-ylmethyl)butane-1-sulfonamide
SMILESO=S(=O)(CCCC(F)(F)F)N(CC1CCCN1)C1CC1
InChIInChI=1S/C12H21F3N2O2S/c13-12(14,15)6-2-8-20(18,19)17(11-4-5-11)9-10-3-1-7-16-10/h10-11,16H,1-9H2
InChIKeyCLVLUTAZHLCQLR-UHFFFAOYSA-N
MW314.37 g/mol
LogP1.88
Rot. Bonds7

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

N-cyclopropyl-4,4,4-trifluoro-N-(pyrrolidin-2-ylmethyl)butane-1-sulfonamide (PubChem CID 106599531) has the molecular formula C12H21F3N2O2S and a molecular weight of 314.37 g/mol. Its IUPAC name is N-cyclopropyl-4,4,4-trifluoro-N-(pyrrolidin-2-ylmethyl)butane-1-sulfonamide.

Molecular Properties

Compound NameN-cyclopropyl-4,4,4-trifluoro-N-(pyrrolidin-2-ylmethyl)butane-1-sulfonamide
PubChem CID106599531
Molecular FormulaC12H21F3N2O2S
Molecular Weight314.37 g/mol
Exact Mass314.13
IUPAC NameN-cyclopropyl-4,4,4-trifluoro-N-(pyrrolidin-2-ylmethyl)butane-1-sulfonamide
SMILESO=S(=O)(CCCC(F)(F)F)N(CC1CCCN1)C1CC1
InChIInChI=1S/C12H21F3N2O2S/c13-12(14,15)6-2-8-20(18,19)17(11-4-5-11)9-10-3-1-7-16-10/h10-11,16H,1-9H2
InChIKeyCLVLUTAZHLCQLR-UHFFFAOYSA-N
XLogP1.88
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 51.88
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-(2-ethylpyrrolidin-3-yl)cyclopropanesulfonamide
CID 171359320
2,2,2-trifluoro-N-[[(2S)-pyrrolidin-2-yl]methyl]ethanesulfonamide
CID 59651766
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-[(3S)-5,5-difluoropiperidin-3-yl]-1,2-thiazolidine 1,1-dioxide
CID 171523869
2-[(3S,5S)-5-fluoropiperidin-3-yl]-1,2-thiazolidine 1,1-dioxide
CID 171524067
2-[(3R)-5,5-difluoropiperidin-3-yl]-1,2-thiazolidine 1,1-dioxide
CID 171524139
1-fluoro-N-[(3R,4S)-4-fluoropyrrolidin-3-yl]cyclopropane-1-sulfonamide
CID 171651179

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4,4,4-trifluoro-N-(pyrrolidin-2-ylmethyl)butane-1-sulfonamide?
The IUPAC name of N-cyclopropyl-4,4,4-trifluoro-N-(pyrrolidin-2-ylmethyl)butane-1-sulfonamide (CID 106599531) is N-cyclopropyl-4,4,4-trifluoro-N-(pyrrolidin-2-ylmethyl)butane-1-sulfonamide.
What is the SMILES notation for N-cyclopropyl-4,4,4-trifluoro-N-(pyrrolidin-2-ylmethyl)butane-1-sulfonamide?
The canonical SMILES for N-cyclopropyl-4,4,4-trifluoro-N-(pyrrolidin-2-ylmethyl)butane-1-sulfonamide is O=S(=O)(CCCC(F)(F)F)N(CC1CCCN1)C1CC1.
What is the InChIKey of N-cyclopropyl-4,4,4-trifluoro-N-(pyrrolidin-2-ylmethyl)butane-1-sulfonamide?
The InChIKey is CLVLUTAZHLCQLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3N2O2S/c13-12(14,15)6-2-8-20(18,19)17(11-4-5-11)9-10-3-1-7-16-10/h10-11,16H,1-9H2.
What are the key properties of N-cyclopropyl-4,4,4-trifluoro-N-(pyrrolidin-2-ylmethyl)butane-1-sulfonamide?
N-cyclopropyl-4,4,4-trifluoro-N-(pyrrolidin-2-ylmethyl)butane-1-sulfonamide has a molecular weight of 314.37 g/mol, XLogP of 1.88, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4,4,4-trifluoro-N-(pyrrolidin-2-ylmethyl)butane-1-sulfonamide is sourced from PubChem (CID 106599531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).