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

C12H23F3N2O3S — CID 106609729

IUPAC4,4,4-trifluoro-N-(2-methoxyethyl)-N-(pyrrolidin-2-ylmethyl)butane-1-sulfonamide
SMILESCOCCN(CC1CCCN1)S(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C12H23F3N2O3S/c1-20-8-7-17(10-11-4-2-6-16-11)21(18,19)9-3-5-12(13,14)15/h11,16H,2-10H2,1H3
InChIKeyQXJNNQTWYYHOOL-UHFFFAOYSA-N
MW332.39 g/mol
LogP1.36
Rot. Bonds9

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

4,4,4-trifluoro-N-(2-methoxyethyl)-N-(pyrrolidin-2-ylmethyl)butane-1-sulfonamide (PubChem CID 106609729) has the molecular formula C12H23F3N2O3S and a molecular weight of 332.39 g/mol. Its IUPAC name is 4,4,4-trifluoro-N-(2-methoxyethyl)-N-(pyrrolidin-2-ylmethyl)butane-1-sulfonamide.

Molecular Properties

Compound Name4,4,4-trifluoro-N-(2-methoxyethyl)-N-(pyrrolidin-2-ylmethyl)butane-1-sulfonamide
PubChem CID106609729
Molecular FormulaC12H23F3N2O3S
Molecular Weight332.39 g/mol
Exact Mass332.14
IUPAC Name4,4,4-trifluoro-N-(2-methoxyethyl)-N-(pyrrolidin-2-ylmethyl)butane-1-sulfonamide
SMILESCOCCN(CC1CCCN1)S(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C12H23F3N2O3S/c1-20-8-7-17(10-11-4-2-6-16-11)21(18,19)9-3-5-12(13,14)15/h11,16H,2-10H2,1H3
InChIKeyQXJNNQTWYYHOOL-UHFFFAOYSA-N
XLogP1.36
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.39
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-N-(2-methoxyethyl)-N-(pyrrolidin-2-ylmethyl)butane-1-sulfonamide?
The IUPAC name of 4,4,4-trifluoro-N-(2-methoxyethyl)-N-(pyrrolidin-2-ylmethyl)butane-1-sulfonamide (CID 106609729) is 4,4,4-trifluoro-N-(2-methoxyethyl)-N-(pyrrolidin-2-ylmethyl)butane-1-sulfonamide.
What is the SMILES notation for 4,4,4-trifluoro-N-(2-methoxyethyl)-N-(pyrrolidin-2-ylmethyl)butane-1-sulfonamide?
The canonical SMILES for 4,4,4-trifluoro-N-(2-methoxyethyl)-N-(pyrrolidin-2-ylmethyl)butane-1-sulfonamide is COCCN(CC1CCCN1)S(=O)(=O)CCCC(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-N-(2-methoxyethyl)-N-(pyrrolidin-2-ylmethyl)butane-1-sulfonamide?
The InChIKey is QXJNNQTWYYHOOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23F3N2O3S/c1-20-8-7-17(10-11-4-2-6-16-11)21(18,19)9-3-5-12(13,14)15/h11,16H,2-10H2,1H3.
What are the key properties of 4,4,4-trifluoro-N-(2-methoxyethyl)-N-(pyrrolidin-2-ylmethyl)butane-1-sulfonamide?
4,4,4-trifluoro-N-(2-methoxyethyl)-N-(pyrrolidin-2-ylmethyl)butane-1-sulfonamide has a molecular weight of 332.39 g/mol, XLogP of 1.36, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-N-(2-methoxyethyl)-N-(pyrrolidin-2-ylmethyl)butane-1-sulfonamide is sourced from PubChem (CID 106609729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).