N-[(1-ethylpyrrolidin-2-yl)methyl]-4-fluoro-3-methylsulfonylbenzamide;hydrochloride

C15H22ClFN2O3S — CID 129051547

IUPACN-[(1-ethylpyrrolidin-2-yl)methyl]-4-fluoro-3-methylsulfonylbenzamide;hydrochloride
SMILESCCN1CCCC1CNC(=O)c1ccc(F)c(S(C)(=O)=O)c1.Cl
InChIInChI=1S/C15H21FN2O3S.ClH/c1-3-18-8-4-5-12(18)10-17-15(19)11-6-7-13(16)14(9-11)22(2,20)21;/h6-7,9,12H,3-5,8,10H2,1-2H3,(H,17,19);1H
InChIKeyJVDBUTWMBFBGJE-UHFFFAOYSA-N
MW364.87 g/mol
LogP1.87
Rot. Bonds5

About N-[(1-ethylpyrrolidin-2-yl)methyl]-4-fluoro-3-methylsulfonylbenzamide;hydrochloride

N-[(1-ethylpyrrolidin-2-yl)methyl]-4-fluoro-3-methylsulfonylbenzamide;hydrochloride (PubChem CID 129051547) has the molecular formula C15H22ClFN2O3S and a molecular weight of 364.87 g/mol. Its IUPAC name is N-[(1-ethylpyrrolidin-2-yl)methyl]-4-fluoro-3-methylsulfonylbenzamide;hydrochloride.

Molecular Properties

Compound NameN-[(1-ethylpyrrolidin-2-yl)methyl]-4-fluoro-3-methylsulfonylbenzamide;hydrochloride
PubChem CID129051547
Molecular FormulaC15H22ClFN2O3S
Molecular Weight364.87 g/mol
Exact Mass364.10
IUPAC NameN-[(1-ethylpyrrolidin-2-yl)methyl]-4-fluoro-3-methylsulfonylbenzamide;hydrochloride
SMILESCCN1CCCC1CNC(=O)c1ccc(F)c(S(C)(=O)=O)c1.Cl
InChIInChI=1S/C15H21FN2O3S.ClH/c1-3-18-8-4-5-12(18)10-17-15(19)11-6-7-13(16)14(9-11)22(2,20)21;/h6-7,9,12H,3-5,8,10H2,1-2H3,(H,17,19);1H
InChIKeyJVDBUTWMBFBGJE-UHFFFAOYSA-N
XLogP1.87
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.87
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1-ethylpyrrolidin-2-yl)methyl]-4-fluoro-3-sulfanylbenzamide
CID 107021319
N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-4-fluorobenzamide
CID 778881
4-chloro-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 8839720
5-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-fluorobenzamide
CID 47136529
4-bromo-N-[(1-ethylpyrrolidin-2-yl)methyl]benzamide
CID 3919173
4-[(2,5-dichlorophenyl)sulfonylamino]-N-[(1-ethylpyrrolidin-2-yl)methyl]benzamide
CID 60589492
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
4-(diethylsulfamoyl)-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]benzamide
CID 8839766
N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-4-piperidin-1-ylsulfonylbenzamide
CID 8839764
N-[(1-ethylpyrrolidin-2-yl)methyl]-4-hydrazinylbenzamide
CID 62248150

Frequently Asked Questions

What is the IUPAC name of N-[(1-ethylpyrrolidin-2-yl)methyl]-4-fluoro-3-methylsulfonylbenzamide;hydrochloride?
The IUPAC name of N-[(1-ethylpyrrolidin-2-yl)methyl]-4-fluoro-3-methylsulfonylbenzamide;hydrochloride (CID 129051547) is N-[(1-ethylpyrrolidin-2-yl)methyl]-4-fluoro-3-methylsulfonylbenzamide;hydrochloride.
What is the SMILES notation for N-[(1-ethylpyrrolidin-2-yl)methyl]-4-fluoro-3-methylsulfonylbenzamide;hydrochloride?
The canonical SMILES for N-[(1-ethylpyrrolidin-2-yl)methyl]-4-fluoro-3-methylsulfonylbenzamide;hydrochloride is CCN1CCCC1CNC(=O)c1ccc(F)c(S(C)(=O)=O)c1.Cl.
What is the InChIKey of N-[(1-ethylpyrrolidin-2-yl)methyl]-4-fluoro-3-methylsulfonylbenzamide;hydrochloride?
The InChIKey is JVDBUTWMBFBGJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2O3S.ClH/c1-3-18-8-4-5-12(18)10-17-15(19)11-6-7-13(16)14(9-11)22(2,20)21;/h6-7,9,12H,3-5,8,10H2,1-2H3,(H,17,19);1H.
What are the key properties of N-[(1-ethylpyrrolidin-2-yl)methyl]-4-fluoro-3-methylsulfonylbenzamide;hydrochloride?
N-[(1-ethylpyrrolidin-2-yl)methyl]-4-fluoro-3-methylsulfonylbenzamide;hydrochloride has a molecular weight of 364.87 g/mol, XLogP of 1.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethylpyrrolidin-2-yl)methyl]-4-fluoro-3-methylsulfonylbenzamide;hydrochloride is sourced from PubChem (CID 129051547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).