N-[5-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]-2-methylphenyl]methanesulfonamide;hydrochloride

C20H26ClN3O3S — CID 120745328

IUPACN-[5-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]-2-methylphenyl]methanesulfonamide;hydrochloride
SMILESCc1ccc(C(=O)N2C[C@@H](CN)[C@H](c3ccccc3)C2)cc1NS(C)(=O)=O.Cl
InChIInChI=1S/C20H25N3O3S.ClH/c1-14-8-9-16(10-19(14)22-27(2,25)26)20(24)23-12-17(11-21)18(13-23)15-6-4-3-5-7-15;/h3-10,17-18,22H,11-13,21H2,1-2H3;1H/t17-,18+;/m1./s1
InChIKeyMTESJMCINQNTOK-URBRKQAFSA-N
MW423.97 g/mol
LogP2.60
Rot. Bonds5

About N-[5-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]-2-methylphenyl]methanesulfonamide;hydrochloride

N-[5-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]-2-methylphenyl]methanesulfonamide;hydrochloride (PubChem CID 120745328) has the molecular formula C20H26ClN3O3S and a molecular weight of 423.97 g/mol. Its IUPAC name is N-[5-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]-2-methylphenyl]methanesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[5-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]-2-methylphenyl]methanesulfonamide;hydrochloride
PubChem CID120745328
Molecular FormulaC20H26ClN3O3S
Molecular Weight423.97 g/mol
Exact Mass423.14
IUPAC NameN-[5-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]-2-methylphenyl]methanesulfonamide;hydrochloride
SMILESCc1ccc(C(=O)N2C[C@@H](CN)[C@H](c3ccccc3)C2)cc1NS(C)(=O)=O.Cl
InChIInChI=1S/C20H25N3O3S.ClH/c1-14-8-9-16(10-19(14)22-27(2,25)26)20(24)23-12-17(11-21)18(13-23)15-6-4-3-5-7-15;/h3-10,17-18,22H,11-13,21H2,1-2H3;1H/t17-,18+;/m1./s1
InChIKeyMTESJMCINQNTOK-URBRKQAFSA-N
XLogP2.60
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.97
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(4-methyl-3-methylsulfonylphenyl)methanone;hydrochloride
CID 120745790
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(3-methylphenyl)methanone
CID 120745523
N-[4-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]-2-methylsulfanylphenyl]acetamide;hydrochloride
CID 120742514
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(6-methyl-3-pyridinyl)methanone;dihydrochloride
CID 120742851
N-[3-acetamido-5-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]phenyl]acetamide;hydrochloride
CID 120743213
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(1-methylsulfonyl-2,3-dihydroindol-5-yl)methanone
CID 120745349
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(4-methoxyphenyl)methanone;hydrochloride
CID 120744939
N-[3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]phenyl]acetamide
CID 120744908
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(3-bromo-4-fluorophenyl)methanone;hydrochloride
CID 120742568
3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]-N,N-dimethylbenzenesulfonamide
CID 120744386
N-[1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]methanesulfonamide;hydrochloride
CID 120743413
5-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]-4-methyl-1H-pyridin-2-one;hydrochloride
CID 120745692

Frequently Asked Questions

What is the IUPAC name of N-[5-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]-2-methylphenyl]methanesulfonamide;hydrochloride?
The IUPAC name of N-[5-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]-2-methylphenyl]methanesulfonamide;hydrochloride (CID 120745328) is N-[5-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]-2-methylphenyl]methanesulfonamide;hydrochloride.
What is the SMILES notation for N-[5-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]-2-methylphenyl]methanesulfonamide;hydrochloride?
The canonical SMILES for N-[5-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]-2-methylphenyl]methanesulfonamide;hydrochloride is Cc1ccc(C(=O)N2C[C@@H](CN)[C@H](c3ccccc3)C2)cc1NS(C)(=O)=O.Cl.
What is the InChIKey of N-[5-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]-2-methylphenyl]methanesulfonamide;hydrochloride?
The InChIKey is MTESJMCINQNTOK-URBRKQAFSA-N. The full InChI is InChI=1S/C20H25N3O3S.ClH/c1-14-8-9-16(10-19(14)22-27(2,25)26)20(24)23-12-17(11-21)18(13-23)15-6-4-3-5-7-15;/h3-10,17-18,22H,11-13,21H2,1-2H3;1H/t17-,18+;/m1./s1.
What are the key properties of N-[5-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]-2-methylphenyl]methanesulfonamide;hydrochloride?
N-[5-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]-2-methylphenyl]methanesulfonamide;hydrochloride has a molecular weight of 423.97 g/mol, XLogP of 2.60, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]-2-methylphenyl]methanesulfonamide;hydrochloride is sourced from PubChem (CID 120745328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).