(3R,4R)-3-(aminomethyl)-N-benzyl-N-ethyl-4-phenylpyrrolidine-1-sulfonamide;hydrochloride

C20H28ClN3O2S — CID 120766217

IUPAC(3R,4R)-3-(aminomethyl)-N-benzyl-N-ethyl-4-phenylpyrrolidine-1-sulfonamide;hydrochloride
SMILESCCN(Cc1ccccc1)S(=O)(=O)N1C[C@@H](CN)[C@H](c2ccccc2)C1.Cl
InChIInChI=1S/C20H27N3O2S.ClH/c1-2-22(14-17-9-5-3-6-10-17)26(24,25)23-15-19(13-21)20(16-23)18-11-7-4-8-12-18;/h3-12,19-20H,2,13-16,21H2,1H3;1H/t19-,20+;/m1./s1
InChIKeyYFYOOZUTAKKREU-FDOHDBATSA-N
MW409.98 g/mol
LogP2.85
Rot. Bonds7

About (3R,4R)-3-(aminomethyl)-N-benzyl-N-ethyl-4-phenylpyrrolidine-1-sulfonamide;hydrochloride

(3R,4R)-3-(aminomethyl)-N-benzyl-N-ethyl-4-phenylpyrrolidine-1-sulfonamide;hydrochloride (PubChem CID 120766217) has the molecular formula C20H28ClN3O2S and a molecular weight of 409.98 g/mol. Its IUPAC name is (3R,4R)-3-(aminomethyl)-N-benzyl-N-ethyl-4-phenylpyrrolidine-1-sulfonamide;hydrochloride.

Molecular Properties

Compound Name(3R,4R)-3-(aminomethyl)-N-benzyl-N-ethyl-4-phenylpyrrolidine-1-sulfonamide;hydrochloride
PubChem CID120766217
Molecular FormulaC20H28ClN3O2S
Molecular Weight409.98 g/mol
Exact Mass409.16
IUPAC Name(3R,4R)-3-(aminomethyl)-N-benzyl-N-ethyl-4-phenylpyrrolidine-1-sulfonamide;hydrochloride
SMILESCCN(Cc1ccccc1)S(=O)(=O)N1C[C@@H](CN)[C@H](c2ccccc2)C1.Cl
InChIInChI=1S/C20H27N3O2S.ClH/c1-2-22(14-17-9-5-3-6-10-17)26(24,25)23-15-19(13-21)20(16-23)18-11-7-4-8-12-18;/h3-12,19-20H,2,13-16,21H2,1H3;1H/t19-,20+;/m1./s1
InChIKeyYFYOOZUTAKKREU-FDOHDBATSA-N
XLogP2.85
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.98
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(3R,4R)-1-(2-methylsulfonylethylsulfonyl)-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120766071
[(3R,4R)-1-(4-ethylphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120765835
(3R,4R)-3-(aminomethyl)-N-(2-cyanoethyl)-N-methyl-4-phenylpyrrolidine-1-sulfonamide
CID 120766200
[(3R,4R)-1-(3,5-difluorophenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120766179
[(3R,4R)-1-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine
CID 120766286
[(3R,4R)-1-(4-methylphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine
CID 120765992
[(3R,4R)-1-(4-ethoxyphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120766267
[(3R,4R)-1-(5-ethylthiophen-2-yl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120766027
[(3R,4R)-1-[(3-fluorophenyl)methylsulfonyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120766211
[(3R,4R)-1-(cyclopropylmethylsulfonyl)-4-phenylpyrrolidin-3-yl]methanamine
CID 120765936
[(3R,4R)-4-phenyl-1-(2-propan-2-yloxyethylsulfonyl)pyrrolidin-3-yl]methanamine
CID 120765764
[(3R,4R)-1-(5-chloro-2-fluorophenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120894325

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-(aminomethyl)-N-benzyl-N-ethyl-4-phenylpyrrolidine-1-sulfonamide;hydrochloride?
The IUPAC name of (3R,4R)-3-(aminomethyl)-N-benzyl-N-ethyl-4-phenylpyrrolidine-1-sulfonamide;hydrochloride (CID 120766217) is (3R,4R)-3-(aminomethyl)-N-benzyl-N-ethyl-4-phenylpyrrolidine-1-sulfonamide;hydrochloride.
What is the SMILES notation for (3R,4R)-3-(aminomethyl)-N-benzyl-N-ethyl-4-phenylpyrrolidine-1-sulfonamide;hydrochloride?
The canonical SMILES for (3R,4R)-3-(aminomethyl)-N-benzyl-N-ethyl-4-phenylpyrrolidine-1-sulfonamide;hydrochloride is CCN(Cc1ccccc1)S(=O)(=O)N1C[C@@H](CN)[C@H](c2ccccc2)C1.Cl.
What is the InChIKey of (3R,4R)-3-(aminomethyl)-N-benzyl-N-ethyl-4-phenylpyrrolidine-1-sulfonamide;hydrochloride?
The InChIKey is YFYOOZUTAKKREU-FDOHDBATSA-N. The full InChI is InChI=1S/C20H27N3O2S.ClH/c1-2-22(14-17-9-5-3-6-10-17)26(24,25)23-15-19(13-21)20(16-23)18-11-7-4-8-12-18;/h3-12,19-20H,2,13-16,21H2,1H3;1H/t19-,20+;/m1./s1.
What are the key properties of (3R,4R)-3-(aminomethyl)-N-benzyl-N-ethyl-4-phenylpyrrolidine-1-sulfonamide;hydrochloride?
(3R,4R)-3-(aminomethyl)-N-benzyl-N-ethyl-4-phenylpyrrolidine-1-sulfonamide;hydrochloride has a molecular weight of 409.98 g/mol, XLogP of 2.85, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-(aminomethyl)-N-benzyl-N-ethyl-4-phenylpyrrolidine-1-sulfonamide;hydrochloride is sourced from PubChem (CID 120766217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).