3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]sulfonyl-N,N-dimethylbenzamide;hydrochloride

C20H26ClN3O3S — CID 120766195

IUPAC3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]sulfonyl-N,N-dimethylbenzamide;hydrochloride
SMILESCN(C)C(=O)c1cccc(S(=O)(=O)N2C[C@@H](CN)[C@H](c3ccccc3)C2)c1.Cl
InChIInChI=1S/C20H25N3O3S.ClH/c1-22(2)20(24)16-9-6-10-18(11-16)27(25,26)23-13-17(12-21)19(14-23)15-7-4-3-5-8-15;/h3-11,17,19H,12-14,21H2,1-2H3;1H/t17-,19+;/m1./s1
InChIKeyBCHGMVJIQHQOCP-ZFNKBKEPSA-N
MW423.97 g/mol
LogP2.17
Rot. Bonds5

About 3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]sulfonyl-N,N-dimethylbenzamide;hydrochloride

3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]sulfonyl-N,N-dimethylbenzamide;hydrochloride (PubChem CID 120766195) has the molecular formula C20H26ClN3O3S and a molecular weight of 423.97 g/mol. Its IUPAC name is 3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]sulfonyl-N,N-dimethylbenzamide;hydrochloride.

Molecular Properties

Compound Name3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]sulfonyl-N,N-dimethylbenzamide;hydrochloride
PubChem CID120766195
Molecular FormulaC20H26ClN3O3S
Molecular Weight423.97 g/mol
Exact Mass423.14
IUPAC Name3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]sulfonyl-N,N-dimethylbenzamide;hydrochloride
SMILESCN(C)C(=O)c1cccc(S(=O)(=O)N2C[C@@H](CN)[C@H](c3ccccc3)C2)c1.Cl
InChIInChI=1S/C20H25N3O3S.ClH/c1-22(2)20(24)16-9-6-10-18(11-16)27(25,26)23-13-17(12-21)19(14-23)15-7-4-3-5-8-15;/h3-11,17,19H,12-14,21H2,1-2H3;1H/t17-,19+;/m1./s1
InChIKeyBCHGMVJIQHQOCP-ZFNKBKEPSA-N
XLogP2.17
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.97
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]sulfonyl-N,N-dimethylbenzamide
CID 120766196
1-[3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]sulfonylphenyl]ethanone
CID 120766000
3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]sulfonyl-N-prop-2-enylbenzamide;hydrochloride
CID 120766363
[(3R,4R)-1-(3-fluorophenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine
CID 120765692
1-[4-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]sulfonylphenyl]ethanone;hydrochloride
CID 120765905
[(3R,4R)-4-phenyl-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120765695
3-[[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]-N,N-dimethylbenzamide;hydrochloride
CID 120665509
[(3R,4R)-1-(3,5-difluorophenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120766179
4-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxamide
CID 120766300
3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]-N,N-dimethylbenzenesulfonamide
CID 120744386
[(3R,4R)-1-(4-methylphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine
CID 120765992
N,N-dimethyl-3-[(3R)-3-phenylpiperidin-1-yl]sulfonylbenzamide
CID 99931342

Frequently Asked Questions

What is the IUPAC name of 3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]sulfonyl-N,N-dimethylbenzamide;hydrochloride?
The IUPAC name of 3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]sulfonyl-N,N-dimethylbenzamide;hydrochloride (CID 120766195) is 3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]sulfonyl-N,N-dimethylbenzamide;hydrochloride.
What is the SMILES notation for 3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]sulfonyl-N,N-dimethylbenzamide;hydrochloride?
The canonical SMILES for 3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]sulfonyl-N,N-dimethylbenzamide;hydrochloride is CN(C)C(=O)c1cccc(S(=O)(=O)N2C[C@@H](CN)[C@H](c3ccccc3)C2)c1.Cl.
What is the InChIKey of 3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]sulfonyl-N,N-dimethylbenzamide;hydrochloride?
The InChIKey is BCHGMVJIQHQOCP-ZFNKBKEPSA-N. The full InChI is InChI=1S/C20H25N3O3S.ClH/c1-22(2)20(24)16-9-6-10-18(11-16)27(25,26)23-13-17(12-21)19(14-23)15-7-4-3-5-8-15;/h3-11,17,19H,12-14,21H2,1-2H3;1H/t17-,19+;/m1./s1.
What are the key properties of 3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]sulfonyl-N,N-dimethylbenzamide;hydrochloride?
3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]sulfonyl-N,N-dimethylbenzamide;hydrochloride has a molecular weight of 423.97 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]sulfonyl-N,N-dimethylbenzamide;hydrochloride is sourced from PubChem (CID 120766195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).