1-[4-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]sulfonylphenyl]ethanone;hydrochloride

C19H23ClN2O3S — CID 120765905

IUPAC1-[4-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]sulfonylphenyl]ethanone;hydrochloride
SMILESCC(=O)c1ccc(S(=O)(=O)N2C[C@@H](CN)[C@H](c3ccccc3)C2)cc1.Cl
InChIInChI=1S/C19H22N2O3S.ClH/c1-14(22)15-7-9-18(10-8-15)25(23,24)21-12-17(11-20)19(13-21)16-5-3-2-4-6-16;/h2-10,17,19H,11-13,20H2,1H3;1H/t17-,19+;/m1./s1
InChIKeyJHCOETWVXVMHMY-ZFNKBKEPSA-N
MW394.92 g/mol
LogP2.67
Rot. Bonds5

About 1-[4-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]sulfonylphenyl]ethanone;hydrochloride

1-[4-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]sulfonylphenyl]ethanone;hydrochloride (PubChem CID 120765905) has the molecular formula C19H23ClN2O3S and a molecular weight of 394.92 g/mol. Its IUPAC name is 1-[4-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]sulfonylphenyl]ethanone;hydrochloride.

Molecular Properties

Compound Name1-[4-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]sulfonylphenyl]ethanone;hydrochloride
PubChem CID120765905
Molecular FormulaC19H23ClN2O3S
Molecular Weight394.92 g/mol
Exact Mass394.11
IUPAC Name1-[4-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]sulfonylphenyl]ethanone;hydrochloride
SMILESCC(=O)c1ccc(S(=O)(=O)N2C[C@@H](CN)[C@H](c3ccccc3)C2)cc1.Cl
InChIInChI=1S/C19H22N2O3S.ClH/c1-14(22)15-7-9-18(10-8-15)25(23,24)21-12-17(11-20)19(13-21)16-5-3-2-4-6-16;/h2-10,17,19H,11-13,20H2,1H3;1H/t17-,19+;/m1./s1
InChIKeyJHCOETWVXVMHMY-ZFNKBKEPSA-N
XLogP2.67
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.92
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]sulfonylphenyl]ethanone
CID 120766000
[(3R,4R)-1-(4-methylphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine
CID 120765992
[(3R,4R)-1-(4-ethylphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120765835
[(3R,4R)-1-(4-methylsulfanylphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120765739
[(3R,4R)-1-(4-ethoxyphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120766267
[(3R,4R)-4-phenyl-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120765631
3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]sulfonyl-N,N-dimethylbenzamide;hydrochloride
CID 120766195
[(3R,4R)-1-(3,5-difluorophenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120766179
3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]sulfonyl-N,N-dimethylbenzamide
CID 120766196
[(3R,4R)-1-(1-methylpyrazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120765647
[(3R,4R)-1-(1,3-dihydro-2-benzofuran-5-ylsulfonyl)-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120766029
[(3R,4R)-1-(3-methyl-4-nitrophenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120766051

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]sulfonylphenyl]ethanone;hydrochloride?
The IUPAC name of 1-[4-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]sulfonylphenyl]ethanone;hydrochloride (CID 120765905) is 1-[4-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]sulfonylphenyl]ethanone;hydrochloride.
What is the SMILES notation for 1-[4-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]sulfonylphenyl]ethanone;hydrochloride?
The canonical SMILES for 1-[4-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]sulfonylphenyl]ethanone;hydrochloride is CC(=O)c1ccc(S(=O)(=O)N2C[C@@H](CN)[C@H](c3ccccc3)C2)cc1.Cl.
What is the InChIKey of 1-[4-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]sulfonylphenyl]ethanone;hydrochloride?
The InChIKey is JHCOETWVXVMHMY-ZFNKBKEPSA-N. The full InChI is InChI=1S/C19H22N2O3S.ClH/c1-14(22)15-7-9-18(10-8-15)25(23,24)21-12-17(11-20)19(13-21)16-5-3-2-4-6-16;/h2-10,17,19H,11-13,20H2,1H3;1H/t17-,19+;/m1./s1.
What are the key properties of 1-[4-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]sulfonylphenyl]ethanone;hydrochloride?
1-[4-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]sulfonylphenyl]ethanone;hydrochloride has a molecular weight of 394.92 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]sulfonylphenyl]ethanone;hydrochloride is sourced from PubChem (CID 120765905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).