N-[(4S)-4-methoxypyrrolidin-3-yl]-2-(trifluoromethyl)benzenesulfonamide

C12H15F3N2O3S — CID 43597137

IUPACN-[(4S)-4-methoxypyrrolidin-3-yl]-2-(trifluoromethyl)benzenesulfonamide
SMILESCO[C@H]1CNCC1NS(=O)(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C12H15F3N2O3S/c1-20-10-7-16-6-9(10)17-21(18,19)11-5-3-2-4-8(11)12(13,14)15/h2-5,9-10,16-17H,6-7H2,1H3/t9?,10-/m0/s1
InChIKeyVVUQARQIMXFDDK-AXDSSHIGSA-N
MW324.32 g/mol
LogP0.97
Rot. Bonds4

About N-[(4S)-4-methoxypyrrolidin-3-yl]-2-(trifluoromethyl)benzenesulfonamide

N-[(4S)-4-methoxypyrrolidin-3-yl]-2-(trifluoromethyl)benzenesulfonamide (PubChem CID 43597137) has the molecular formula C12H15F3N2O3S and a molecular weight of 324.32 g/mol. Its IUPAC name is N-[(4S)-4-methoxypyrrolidin-3-yl]-2-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[(4S)-4-methoxypyrrolidin-3-yl]-2-(trifluoromethyl)benzenesulfonamide
PubChem CID43597137
Molecular FormulaC12H15F3N2O3S
Molecular Weight324.32 g/mol
Exact Mass324.08
IUPAC NameN-[(4S)-4-methoxypyrrolidin-3-yl]-2-(trifluoromethyl)benzenesulfonamide
SMILESCO[C@H]1CNCC1NS(=O)(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C12H15F3N2O3S/c1-20-10-7-16-6-9(10)17-21(18,19)11-5-3-2-4-8(11)12(13,14)15/h2-5,9-10,16-17H,6-7H2,1H3/t9?,10-/m0/s1
InChIKeyVVUQARQIMXFDDK-AXDSSHIGSA-N
XLogP0.97
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.32
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(4S)-4-methoxypyrrolidin-3-yl]-2-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[(4S)-4-methoxypyrrolidin-3-yl]-2-(trifluoromethyl)benzenesulfonamide (CID 43597137) is N-[(4S)-4-methoxypyrrolidin-3-yl]-2-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[(4S)-4-methoxypyrrolidin-3-yl]-2-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[(4S)-4-methoxypyrrolidin-3-yl]-2-(trifluoromethyl)benzenesulfonamide is CO[C@H]1CNCC1NS(=O)(=O)c1ccccc1C(F)(F)F.
What is the InChIKey of N-[(4S)-4-methoxypyrrolidin-3-yl]-2-(trifluoromethyl)benzenesulfonamide?
The InChIKey is VVUQARQIMXFDDK-AXDSSHIGSA-N. The full InChI is InChI=1S/C12H15F3N2O3S/c1-20-10-7-16-6-9(10)17-21(18,19)11-5-3-2-4-8(11)12(13,14)15/h2-5,9-10,16-17H,6-7H2,1H3/t9?,10-/m0/s1.
What are the key properties of N-[(4S)-4-methoxypyrrolidin-3-yl]-2-(trifluoromethyl)benzenesulfonamide?
N-[(4S)-4-methoxypyrrolidin-3-yl]-2-(trifluoromethyl)benzenesulfonamide has a molecular weight of 324.32 g/mol, XLogP of 0.97, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S)-4-methoxypyrrolidin-3-yl]-2-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 43597137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).