1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-(4-methylphenyl)sulfonylpropan-1-one;hydrochloride

C21H27ClN2O3S — CID 120744919

IUPAC1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-(4-methylphenyl)sulfonylpropan-1-one;hydrochloride
SMILESCc1ccc(S(=O)(=O)CCC(=O)N2C[C@@H](CN)[C@H](c3ccccc3)C2)cc1.Cl
InChIInChI=1S/C21H26N2O3S.ClH/c1-16-7-9-19(10-8-16)27(25,26)12-11-21(24)23-14-18(13-22)20(15-23)17-5-3-2-4-6-17;/h2-10,18,20H,11-15,22H2,1H3;1H/t18-,20+;/m1./s1
InChIKeyPZZQADVHUDSPDV-VDWUQFQWSA-N
MW422.98 g/mol
LogP2.78
Rot. Bonds6

About 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-(4-methylphenyl)sulfonylpropan-1-one;hydrochloride

1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-(4-methylphenyl)sulfonylpropan-1-one;hydrochloride (PubChem CID 120744919) has the molecular formula C21H27ClN2O3S and a molecular weight of 422.98 g/mol. Its IUPAC name is 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-(4-methylphenyl)sulfonylpropan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-(4-methylphenyl)sulfonylpropan-1-one;hydrochloride
PubChem CID120744919
Molecular FormulaC21H27ClN2O3S
Molecular Weight422.98 g/mol
Exact Mass422.14
IUPAC Name1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-(4-methylphenyl)sulfonylpropan-1-one;hydrochloride
SMILESCc1ccc(S(=O)(=O)CCC(=O)N2C[C@@H](CN)[C@H](c3ccccc3)C2)cc1.Cl
InChIInChI=1S/C21H26N2O3S.ClH/c1-16-7-9-19(10-8-16)27(25,26)12-11-21(24)23-14-18(13-22)20(15-23)17-5-3-2-4-6-17;/h2-10,18,20H,11-15,22H2,1H3;1H/t18-,20+;/m1./s1
InChIKeyPZZQADVHUDSPDV-VDWUQFQWSA-N
XLogP2.78
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.98
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-methylsulfanylpropan-1-one
CID 120744866
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-4-(2,5-dimethylphenyl)butane-1,4-dione
CID 120743782
5-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N,N-dimethyl-5-oxopentanamide;hydrochloride
CID 120743515
[(3R,4R)-1-(4-methylphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine
CID 120765992
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-4-pyrrolidin-1-ylsulfonylbutan-1-one
CID 120743058
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3,3-dimethylbutan-1-one
CID 120744952
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-4-methylsulfanylbutan-1-one
CID 120742447
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-(2,5-dimethylphenoxy)propan-1-one
CID 120743242
5-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N,N-diethyl-5-oxopentanamide
CID 120742950
N-[2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-oxoethyl]acetamide
CID 120744936
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-4-(3,4-dimethylphenyl)butane-1,4-dione;hydrochloride
CID 120743715
3-[3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-oxopropyl]-4-methyl-1,3-thiazol-2-one;hydrochloride
CID 120742640

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-(4-methylphenyl)sulfonylpropan-1-one;hydrochloride?
The IUPAC name of 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-(4-methylphenyl)sulfonylpropan-1-one;hydrochloride (CID 120744919) is 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-(4-methylphenyl)sulfonylpropan-1-one;hydrochloride.
What is the SMILES notation for 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-(4-methylphenyl)sulfonylpropan-1-one;hydrochloride?
The canonical SMILES for 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-(4-methylphenyl)sulfonylpropan-1-one;hydrochloride is Cc1ccc(S(=O)(=O)CCC(=O)N2C[C@@H](CN)[C@H](c3ccccc3)C2)cc1.Cl.
What is the InChIKey of 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-(4-methylphenyl)sulfonylpropan-1-one;hydrochloride?
The InChIKey is PZZQADVHUDSPDV-VDWUQFQWSA-N. The full InChI is InChI=1S/C21H26N2O3S.ClH/c1-16-7-9-19(10-8-16)27(25,26)12-11-21(24)23-14-18(13-22)20(15-23)17-5-3-2-4-6-17;/h2-10,18,20H,11-15,22H2,1H3;1H/t18-,20+;/m1./s1.
What are the key properties of 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-(4-methylphenyl)sulfonylpropan-1-one;hydrochloride?
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-(4-methylphenyl)sulfonylpropan-1-one;hydrochloride has a molecular weight of 422.98 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-(4-methylphenyl)sulfonylpropan-1-one;hydrochloride is sourced from PubChem (CID 120744919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).