N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylpyrrolidin-3-yl]-2-(trifluoromethyl)benzenesulfonamide

C15H22F3N3O2S — CID 91922814

IUPACN-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylpyrrolidin-3-yl]-2-(trifluoromethyl)benzenesulfonamide
SMILESCN(C)C[C@@H]1CN(C)C[C@H]1NS(=O)(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C15H22F3N3O2S/c1-20(2)8-11-9-21(3)10-13(11)19-24(22,23)14-7-5-4-6-12(14)15(16,17)18/h4-7,11,13,19H,8-10H2,1-3H3/t11-,13-/m1/s1
InChIKeyQWDABOWCKSRNFW-DGCLKSJQSA-N
MW365.42 g/mol
LogP1.48
Rot. Bonds5

About N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylpyrrolidin-3-yl]-2-(trifluoromethyl)benzenesulfonamide

N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylpyrrolidin-3-yl]-2-(trifluoromethyl)benzenesulfonamide (PubChem CID 91922814) has the molecular formula C15H22F3N3O2S and a molecular weight of 365.42 g/mol. Its IUPAC name is N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylpyrrolidin-3-yl]-2-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylpyrrolidin-3-yl]-2-(trifluoromethyl)benzenesulfonamide
PubChem CID91922814
Molecular FormulaC15H22F3N3O2S
Molecular Weight365.42 g/mol
Exact Mass365.14
IUPAC NameN-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylpyrrolidin-3-yl]-2-(trifluoromethyl)benzenesulfonamide
SMILESCN(C)C[C@@H]1CN(C)C[C@H]1NS(=O)(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C15H22F3N3O2S/c1-20(2)8-11-9-21(3)10-13(11)19-24(22,23)14-7-5-4-6-12(14)15(16,17)18/h4-7,11,13,19H,8-10H2,1-3H3/t11-,13-/m1/s1
InChIKeyQWDABOWCKSRNFW-DGCLKSJQSA-N
XLogP1.48
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.42
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylpyrrolidin-3-yl]-2-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylpyrrolidin-3-yl]-2-(trifluoromethyl)benzenesulfonamide (CID 91922814) is N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylpyrrolidin-3-yl]-2-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylpyrrolidin-3-yl]-2-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylpyrrolidin-3-yl]-2-(trifluoromethyl)benzenesulfonamide is CN(C)C[C@@H]1CN(C)C[C@H]1NS(=O)(=O)c1ccccc1C(F)(F)F.
What is the InChIKey of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylpyrrolidin-3-yl]-2-(trifluoromethyl)benzenesulfonamide?
The InChIKey is QWDABOWCKSRNFW-DGCLKSJQSA-N. The full InChI is InChI=1S/C15H22F3N3O2S/c1-20(2)8-11-9-21(3)10-13(11)19-24(22,23)14-7-5-4-6-12(14)15(16,17)18/h4-7,11,13,19H,8-10H2,1-3H3/t11-,13-/m1/s1.
What are the key properties of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylpyrrolidin-3-yl]-2-(trifluoromethyl)benzenesulfonamide?
N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylpyrrolidin-3-yl]-2-(trifluoromethyl)benzenesulfonamide has a molecular weight of 365.42 g/mol, XLogP of 1.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylpyrrolidin-3-yl]-2-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 91922814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).