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

C14H22FN3O2S — CID 91922808

IUPACN-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylpyrrolidin-3-yl]-2-fluorobenzenesulfonamide
SMILESCN(C)C[C@@H]1CN(C)C[C@H]1NS(=O)(=O)c1ccccc1F
InChIInChI=1S/C14H22FN3O2S/c1-17(2)8-11-9-18(3)10-13(11)16-21(19,20)14-7-5-4-6-12(14)15/h4-7,11,13,16H,8-10H2,1-3H3/t11-,13-/m1/s1
InChIKeyLMYZYXCTBMNYJE-DGCLKSJQSA-N
MW315.41 g/mol
LogP0.60
Rot. Bonds5

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

N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylpyrrolidin-3-yl]-2-fluorobenzenesulfonamide (PubChem CID 91922808) has the molecular formula C14H22FN3O2S and a molecular weight of 315.41 g/mol. Its IUPAC name is N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylpyrrolidin-3-yl]-2-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylpyrrolidin-3-yl]-2-fluorobenzenesulfonamide
PubChem CID91922808
Molecular FormulaC14H22FN3O2S
Molecular Weight315.41 g/mol
Exact Mass315.14
IUPAC NameN-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylpyrrolidin-3-yl]-2-fluorobenzenesulfonamide
SMILESCN(C)C[C@@H]1CN(C)C[C@H]1NS(=O)(=O)c1ccccc1F
InChIInChI=1S/C14H22FN3O2S/c1-17(2)8-11-9-18(3)10-13(11)16-21(19,20)14-7-5-4-6-12(14)15/h4-7,11,13,16H,8-10H2,1-3H3/t11-,13-/m1/s1
InChIKeyLMYZYXCTBMNYJE-DGCLKSJQSA-N
XLogP0.60
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 50.60
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-fluorobenzenesulfonamide?
The IUPAC name of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylpyrrolidin-3-yl]-2-fluorobenzenesulfonamide (CID 91922808) is N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylpyrrolidin-3-yl]-2-fluorobenzenesulfonamide.
What is the SMILES notation for N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylpyrrolidin-3-yl]-2-fluorobenzenesulfonamide?
The canonical SMILES for N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylpyrrolidin-3-yl]-2-fluorobenzenesulfonamide is CN(C)C[C@@H]1CN(C)C[C@H]1NS(=O)(=O)c1ccccc1F.
What is the InChIKey of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylpyrrolidin-3-yl]-2-fluorobenzenesulfonamide?
The InChIKey is LMYZYXCTBMNYJE-DGCLKSJQSA-N. The full InChI is InChI=1S/C14H22FN3O2S/c1-17(2)8-11-9-18(3)10-13(11)16-21(19,20)14-7-5-4-6-12(14)15/h4-7,11,13,16H,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-fluorobenzenesulfonamide?
N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylpyrrolidin-3-yl]-2-fluorobenzenesulfonamide has a molecular weight of 315.41 g/mol, XLogP of 0.60, 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-fluorobenzenesulfonamide is sourced from PubChem (CID 91922808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).