N-[(1-ethylpyrrolidin-2-yl)methyl]-4-fluoro-3-sulfanylbenzamide

C14H19FN2OS — CID 107021319

IUPACN-[(1-ethylpyrrolidin-2-yl)methyl]-4-fluoro-3-sulfanylbenzamide
SMILESCCN1CCCC1CNC(=O)c1ccc(F)c(S)c1
InChIInChI=1S/C14H19FN2OS/c1-2-17-7-3-4-11(17)9-16-14(18)10-5-6-12(15)13(19)8-10/h5-6,8,11,19H,2-4,7,9H2,1H3,(H,16,18)
InChIKeyCONYSCCDVIYIRA-UHFFFAOYSA-N
MW282.38 g/mol
LogP2.33
Rot. Bonds4

About N-[(1-ethylpyrrolidin-2-yl)methyl]-4-fluoro-3-sulfanylbenzamide

N-[(1-ethylpyrrolidin-2-yl)methyl]-4-fluoro-3-sulfanylbenzamide (PubChem CID 107021319) has the molecular formula C14H19FN2OS and a molecular weight of 282.38 g/mol. Its IUPAC name is N-[(1-ethylpyrrolidin-2-yl)methyl]-4-fluoro-3-sulfanylbenzamide.

Molecular Properties

Compound NameN-[(1-ethylpyrrolidin-2-yl)methyl]-4-fluoro-3-sulfanylbenzamide
PubChem CID107021319
Molecular FormulaC14H19FN2OS
Molecular Weight282.38 g/mol
Exact Mass282.12
IUPAC NameN-[(1-ethylpyrrolidin-2-yl)methyl]-4-fluoro-3-sulfanylbenzamide
SMILESCCN1CCCC1CNC(=O)c1ccc(F)c(S)c1
InChIInChI=1S/C14H19FN2OS/c1-2-17-7-3-4-11(17)9-16-14(18)10-5-6-12(15)13(19)8-10/h5-6,8,11,19H,2-4,7,9H2,1H3,(H,16,18)
InChIKeyCONYSCCDVIYIRA-UHFFFAOYSA-N
XLogP2.33
TPSA32.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-4-fluorobenzamide
CID 778881
N-[(1-ethylpyrrolidin-2-yl)methyl]-4-fluoro-3-methylsulfonylbenzamide;hydrochloride
CID 129051547
5-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-fluorobenzamide
CID 47136529
4-bromo-N-[(1-ethylpyrrolidin-2-yl)methyl]benzamide
CID 3919173
4-fluoro-N-[(1-methylpiperidin-3-yl)methyl]-3-sulfanylbenzamide
CID 107026989
N-[(1-ethylpyrrolidin-2-yl)methyl]-2,4-difluorobenzamide
CID 47007650
3-amino-4-(dimethylamino)-N-[(1-ethylpyrrolidin-2-yl)methyl]benzamide
CID 61089853
N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-3-iodobenzamide
CID 8839724
N-[(1-ethylpyrrolidin-2-yl)methyl]-4-hydrazinylbenzamide
CID 62248150
3-amino-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-methoxybenzamide
CID 16781423
N-[(1-ethylpyrrolidin-2-yl)methyl]-3-methyl-4-nitrobenzamide
CID 84926786
2-[(3,4-difluorobenzoyl)amino]-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3-thiazole-4-carboxamide
CID 46113945

Frequently Asked Questions

What is the IUPAC name of N-[(1-ethylpyrrolidin-2-yl)methyl]-4-fluoro-3-sulfanylbenzamide?
The IUPAC name of N-[(1-ethylpyrrolidin-2-yl)methyl]-4-fluoro-3-sulfanylbenzamide (CID 107021319) is N-[(1-ethylpyrrolidin-2-yl)methyl]-4-fluoro-3-sulfanylbenzamide.
What is the SMILES notation for N-[(1-ethylpyrrolidin-2-yl)methyl]-4-fluoro-3-sulfanylbenzamide?
The canonical SMILES for N-[(1-ethylpyrrolidin-2-yl)methyl]-4-fluoro-3-sulfanylbenzamide is CCN1CCCC1CNC(=O)c1ccc(F)c(S)c1.
What is the InChIKey of N-[(1-ethylpyrrolidin-2-yl)methyl]-4-fluoro-3-sulfanylbenzamide?
The InChIKey is CONYSCCDVIYIRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2OS/c1-2-17-7-3-4-11(17)9-16-14(18)10-5-6-12(15)13(19)8-10/h5-6,8,11,19H,2-4,7,9H2,1H3,(H,16,18).
What are the key properties of N-[(1-ethylpyrrolidin-2-yl)methyl]-4-fluoro-3-sulfanylbenzamide?
N-[(1-ethylpyrrolidin-2-yl)methyl]-4-fluoro-3-sulfanylbenzamide has a molecular weight of 282.38 g/mol, XLogP of 2.33, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethylpyrrolidin-2-yl)methyl]-4-fluoro-3-sulfanylbenzamide is sourced from PubChem (CID 107021319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).