N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-2-(4-fluorophenyl)acetamide

C16H24FN3O3S — CID 91910996

IUPACN-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-2-(4-fluorophenyl)acetamide
SMILESCN(C)C[C@@H]1CN(S(C)(=O)=O)C[C@H]1NC(=O)Cc1ccc(F)cc1
InChIInChI=1S/C16H24FN3O3S/c1-19(2)9-13-10-20(24(3,22)23)11-15(13)18-16(21)8-12-4-6-14(17)7-5-12/h4-7,13,15H,8-11H2,1-3H3,(H,18,21)/t13-,15-/m1/s1
InChIKeyFYGAXACJWWOTQV-UKRRQHHQSA-N
MW357.45 g/mol
LogP0.31
Rot. Bonds6

About N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-2-(4-fluorophenyl)acetamide

N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-2-(4-fluorophenyl)acetamide (PubChem CID 91910996) has the molecular formula C16H24FN3O3S and a molecular weight of 357.45 g/mol. Its IUPAC name is N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-2-(4-fluorophenyl)acetamide.

Molecular Properties

Compound NameN-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-2-(4-fluorophenyl)acetamide
PubChem CID91910996
Molecular FormulaC16H24FN3O3S
Molecular Weight357.45 g/mol
Exact Mass357.15
IUPAC NameN-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-2-(4-fluorophenyl)acetamide
SMILESCN(C)C[C@@H]1CN(S(C)(=O)=O)C[C@H]1NC(=O)Cc1ccc(F)cc1
InChIInChI=1S/C16H24FN3O3S/c1-19(2)9-13-10-20(24(3,22)23)11-15(13)18-16(21)8-12-4-6-14(17)7-5-12/h4-7,13,15H,8-11H2,1-3H3,(H,18,21)/t13-,15-/m1/s1
InChIKeyFYGAXACJWWOTQV-UKRRQHHQSA-N
XLogP0.31
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3S)-3-(4-fluorophenyl)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-aminium; 2,2,2-trifluoroacetate
CID 91895801
(R)-2-Methanesulfonylamino-4-methyl-pentanoic acid ((S)-1-benzyl-2-oxo-ethyl)-amide
CID 10759604
(S)-1-((R)-2-Methanesulfonylamino-3-phenyl-propionyl)-pyrrolidine-2-carboxylic acid (4-amino-cyclohexylmethyl)-amide
CID 10789732
2-[4-(Methanesulfonylamino-methyl)-phenyl]-N-methyl-N-((S)-1-phenyl-2-pyrrolidin-1-yl-ethyl)-acetamide
CID 11270347
N-(((S)-1-((R)-3-amino-4-(2-fluorophenyl)butanoyl)pyrrolidin-2-yl)methyl)benzenesulfonamide
CID 11362130
N-(((S)-1-((R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl)pyrrolidin-2-yl)methyl)cyclopropanecarboxamide
CID 44250174
2-[2-(Methanesulfonylamino-methyl)-phenyl]-N-methyl-N-((S)-1-phenyl-2-pyrrolidin-1-yl-ethyl)-acetamide
CID 44399584
(2S)-2-[5-(dithiolan-3-yl)pentanoylamino]-N-[(2S)-4-(ethylamino)-1-(4-fluorophenyl)-3,4-dioxobutan-2-yl]-3-methylbutanamide
CID 44405396
N-(((S)-1-((R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl)pyrrolidin-2-yl)methyl)-2-fluoro-2-methylpropanamide
CID 45101722
N-(((S)-1-((R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl)pyrrolidin-2-yl)methyl)methanesulfonamide
CID 45268436
N-(((S)-1-((R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl)pyrrolidin-2-yl)methyl)-1,1,1-trifluoromethanesulfonamide
CID 45269275
N-(((S)-1-((R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl)pyrrolidin-2-yl)methyl)-2,2,2-trifluoroethanesulfonamide
CID 45269276

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-2-(4-fluorophenyl)acetamide?
The IUPAC name of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-2-(4-fluorophenyl)acetamide (CID 91910996) is N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-2-(4-fluorophenyl)acetamide.
What is the SMILES notation for N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-2-(4-fluorophenyl)acetamide?
The canonical SMILES for N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-2-(4-fluorophenyl)acetamide is CN(C)C[C@@H]1CN(S(C)(=O)=O)C[C@H]1NC(=O)Cc1ccc(F)cc1.
What is the InChIKey of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-2-(4-fluorophenyl)acetamide?
The InChIKey is FYGAXACJWWOTQV-UKRRQHHQSA-N. The full InChI is InChI=1S/C16H24FN3O3S/c1-19(2)9-13-10-20(24(3,22)23)11-15(13)18-16(21)8-12-4-6-14(17)7-5-12/h4-7,13,15H,8-11H2,1-3H3,(H,18,21)/t13-,15-/m1/s1.
What are the key properties of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-2-(4-fluorophenyl)acetamide?
N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-2-(4-fluorophenyl)acetamide has a molecular weight of 357.45 g/mol, XLogP of 0.31, 6 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-methylsulfonylpyrrolidin-3-yl]-2-(4-fluorophenyl)acetamide is sourced from PubChem (CID 91910996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).