N-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-2-(2,4-difluorophenyl)sulfanylacetamide

C19H21F2N2OS+ — CID 8771167

IUPACN-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-2-(2,4-difluorophenyl)sulfanylacetamide
SMILESO=C(CSc1ccc(F)cc1F)N[C@H]1CC[NH+](Cc2ccccc2)C1
InChIInChI=1S/C19H20F2N2OS/c20-15-6-7-18(17(21)10-15)25-13-19(24)22-16-8-9-23(12-16)11-14-4-2-1-3-5-14/h1-7,10,16H,8-9,11-13H2,(H,22,24)/p+1/t16-/m0/s1
InChIKeyZAVZEIXGAHTRQL-INIZCTEOSA-O
MW363.45 g/mol
LogP2.03
Rot. Bonds6

About N-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-2-(2,4-difluorophenyl)sulfanylacetamide

N-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-2-(2,4-difluorophenyl)sulfanylacetamide (PubChem CID 8771167) has the molecular formula C19H21F2N2OS+ and a molecular weight of 363.45 g/mol. Its IUPAC name is N-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-2-(2,4-difluorophenyl)sulfanylacetamide.

Molecular Properties

Compound NameN-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-2-(2,4-difluorophenyl)sulfanylacetamide
PubChem CID8771167
Molecular FormulaC19H21F2N2OS+
Molecular Weight363.45 g/mol
Exact Mass363.13
IUPAC NameN-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-2-(2,4-difluorophenyl)sulfanylacetamide
SMILESO=C(CSc1ccc(F)cc1F)N[C@H]1CC[NH+](Cc2ccccc2)C1
InChIInChI=1S/C19H20F2N2OS/c20-15-6-7-18(17(21)10-15)25-13-19(24)22-16-8-9-23(12-16)11-14-4-2-1-3-5-14/h1-7,10,16H,8-9,11-13H2,(H,22,24)/p+1/t16-/m0/s1
InChIKeyZAVZEIXGAHTRQL-INIZCTEOSA-O
XLogP2.03
TPSA33.54 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.45
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-3,3-diphenylpropanamide
CID 8909675
N-(1-benzylpiperidin-1-ium-4-yl)-2-phenylsulfanylacetamide
CID 7354720
N-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 8594426
N-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-5-fluoro-1-benzothiophene-2-carboxamide
CID 9488582
N-cyclopropyl-2-[[2-(2,4-difluorophenyl)sulfanylacetyl]amino]benzamide
CID 9046628
2-(4-benzoylpiperazin-1-ium-1-yl)-N-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]acetamide
CID 8597268
N-[(3R)-1-benzylpyrrolidin-1-ium-3-yl]-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 8917116
N-[(3R)-1-benzylpyrrolidin-3-yl]-2-(2,5-difluorophenyl)sulfanylacetamide
CID 8871168
2-(2,4-difluorophenyl)sulfanyl-N-(2-hydroxycyclohexyl)acetamide
CID 62358480
2-(2,4-difluorophenyl)sulfanyl-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide
CID 9046433
N-[2-[(1-benzylpiperidin-1-ium-4-yl)amino]-2-oxoethyl]-2-fluorobenzamide
CID 2534255
2-(2-amino-5-fluorophenyl)sulfanyl-N-cyclopropylacetamide
CID 79148805

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-2-(2,4-difluorophenyl)sulfanylacetamide?
The IUPAC name of N-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-2-(2,4-difluorophenyl)sulfanylacetamide (CID 8771167) is N-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-2-(2,4-difluorophenyl)sulfanylacetamide.
What is the SMILES notation for N-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-2-(2,4-difluorophenyl)sulfanylacetamide?
The canonical SMILES for N-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-2-(2,4-difluorophenyl)sulfanylacetamide is O=C(CSc1ccc(F)cc1F)N[C@H]1CC[NH+](Cc2ccccc2)C1.
What is the InChIKey of N-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-2-(2,4-difluorophenyl)sulfanylacetamide?
The InChIKey is ZAVZEIXGAHTRQL-INIZCTEOSA-O. The full InChI is InChI=1S/C19H20F2N2OS/c20-15-6-7-18(17(21)10-15)25-13-19(24)22-16-8-9-23(12-16)11-14-4-2-1-3-5-14/h1-7,10,16H,8-9,11-13H2,(H,22,24)/p+1/t16-/m0/s1.
What are the key properties of N-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-2-(2,4-difluorophenyl)sulfanylacetamide?
N-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-2-(2,4-difluorophenyl)sulfanylacetamide has a molecular weight of 363.45 g/mol, XLogP of 2.03, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-2-(2,4-difluorophenyl)sulfanylacetamide is sourced from PubChem (CID 8771167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).