1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(4-fluorophenyl)sulfonylbutan-1-one;hydrochloride

C16H24ClFN2O3S — CID 120803920

IUPAC1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(4-fluorophenyl)sulfonylbutan-1-one;hydrochloride
SMILESCC(CC(=O)N1CCC(C)(CN)C1)S(=O)(=O)c1ccc(F)cc1.Cl
InChIInChI=1S/C16H23FN2O3S.ClH/c1-12(23(21,22)14-5-3-13(17)4-6-14)9-15(20)19-8-7-16(2,10-18)11-19;/h3-6,12H,7-11,18H2,1-2H3;1H
InChIKeyWYTJLUSOXGCGCH-UHFFFAOYSA-N
MW378.90 g/mol
LogP2.00
Rot. Bonds5

About 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(4-fluorophenyl)sulfonylbutan-1-one;hydrochloride

1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(4-fluorophenyl)sulfonylbutan-1-one;hydrochloride (PubChem CID 120803920) has the molecular formula C16H24ClFN2O3S and a molecular weight of 378.90 g/mol. Its IUPAC name is 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(4-fluorophenyl)sulfonylbutan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(4-fluorophenyl)sulfonylbutan-1-one;hydrochloride
PubChem CID120803920
Molecular FormulaC16H24ClFN2O3S
Molecular Weight378.90 g/mol
Exact Mass378.12
IUPAC Name1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(4-fluorophenyl)sulfonylbutan-1-one;hydrochloride
SMILESCC(CC(=O)N1CCC(C)(CN)C1)S(=O)(=O)c1ccc(F)cc1.Cl
InChIInChI=1S/C16H23FN2O3S.ClH/c1-12(23(21,22)14-5-3-13(17)4-6-14)9-15(20)19-8-7-16(2,10-18)11-19;/h3-6,12H,7-11,18H2,1-2H3;1H
InChIKeyWYTJLUSOXGCGCH-UHFFFAOYSA-N
XLogP2.00
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.90
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(4-fluorophenyl)sulfonylbutan-1-one;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(3R)-3-aminopyrrolidin-1-yl]-3-(4-fluorophenyl)sulfonylbutan-1-one;hydrochloride
CID 119410098
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(4-fluorophenyl)methanone
CID 120804363
(3R)-3-(4-fluorophenyl)sulfonyl-1-[(3R)-3-methylpiperazin-1-yl]butan-1-one
CID 124620623
N-[1-(aminomethyl)cyclopentyl]-3-(4-fluorophenyl)sulfonylbutanamide;hydrochloride
CID 119565593
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(4-fluorophenyl)sulfanyl-2-methylpropan-1-one
CID 120808017
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3,4-diphenylbutan-1-one;hydrochloride
CID 120809772
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-methylhexan-1-one;hydrochloride
CID 120803884
N-(2-aminoethyl)-1-[3-(4-fluorophenyl)sulfonylbutanoyl]piperidine-3-carboxamide;hydrochloride
CID 119479934
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-(2,4-difluorophenyl)butane-1,4-dione;hydrochloride
CID 120808492
N-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 120805043
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(2,3-difluorophenyl)ethanone
CID 120805703
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(3,4-difluorophenyl)ethanone
CID 120809329

Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(4-fluorophenyl)sulfonylbutan-1-one;hydrochloride?
The IUPAC name of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(4-fluorophenyl)sulfonylbutan-1-one;hydrochloride (CID 120803920) is 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(4-fluorophenyl)sulfonylbutan-1-one;hydrochloride.
What is the SMILES notation for 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(4-fluorophenyl)sulfonylbutan-1-one;hydrochloride?
The canonical SMILES for 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(4-fluorophenyl)sulfonylbutan-1-one;hydrochloride is CC(CC(=O)N1CCC(C)(CN)C1)S(=O)(=O)c1ccc(F)cc1.Cl.
What is the InChIKey of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(4-fluorophenyl)sulfonylbutan-1-one;hydrochloride?
The InChIKey is WYTJLUSOXGCGCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN2O3S.ClH/c1-12(23(21,22)14-5-3-13(17)4-6-14)9-15(20)19-8-7-16(2,10-18)11-19;/h3-6,12H,7-11,18H2,1-2H3;1H.
What are the key properties of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(4-fluorophenyl)sulfonylbutan-1-one;hydrochloride?
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(4-fluorophenyl)sulfonylbutan-1-one;hydrochloride has a molecular weight of 378.90 g/mol, XLogP of 2.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(4-fluorophenyl)sulfonylbutan-1-one;hydrochloride is sourced from PubChem (CID 120803920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).