3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]sulfonyl-N-prop-2-enylbenzamide;hydrochloride

C21H26ClN3O3S — CID 120766363

IUPAC3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]sulfonyl-N-prop-2-enylbenzamide;hydrochloride
SMILESC=CCNC(=O)c1cccc(S(=O)(=O)N2C[C@@H](CN)[C@H](c3ccccc3)C2)c1.Cl
InChIInChI=1S/C21H25N3O3S.ClH/c1-2-11-23-21(25)17-9-6-10-19(12-17)28(26,27)24-14-18(13-22)20(15-24)16-7-4-3-5-8-16;/h2-10,12,18,20H,1,11,13-15,22H2,(H,23,25);1H/t18-,20+;/m1./s1
InChIKeyCBYJNDKNEURVNH-VDWUQFQWSA-N
MW435.98 g/mol
LogP2.39
Rot. Bonds7

About 3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]sulfonyl-N-prop-2-enylbenzamide;hydrochloride

3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]sulfonyl-N-prop-2-enylbenzamide;hydrochloride (PubChem CID 120766363) has the molecular formula C21H26ClN3O3S and a molecular weight of 435.98 g/mol. Its IUPAC name is 3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]sulfonyl-N-prop-2-enylbenzamide;hydrochloride.

Molecular Properties

Compound Name3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]sulfonyl-N-prop-2-enylbenzamide;hydrochloride
PubChem CID120766363
Molecular FormulaC21H26ClN3O3S
Molecular Weight435.98 g/mol
Exact Mass435.14
IUPAC Name3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]sulfonyl-N-prop-2-enylbenzamide;hydrochloride
SMILESC=CCNC(=O)c1cccc(S(=O)(=O)N2C[C@@H](CN)[C@H](c3ccccc3)C2)c1.Cl
InChIInChI=1S/C21H25N3O3S.ClH/c1-2-11-23-21(25)17-9-6-10-19(12-17)28(26,27)24-14-18(13-22)20(15-24)16-7-4-3-5-8-16;/h2-10,12,18,20H,1,11,13-15,22H2,(H,23,25);1H/t18-,20+;/m1./s1
InChIKeyCBYJNDKNEURVNH-VDWUQFQWSA-N
XLogP2.39
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.98
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]sulfonyl-N,N-dimethylbenzamide;hydrochloride
CID 120766195
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,N-dimethylbenzamide
CID 120766196
[(3R,4R)-1-(3-fluorophenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine
CID 120765692
[(3R,4R)-4-phenyl-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120765695
1-[4-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]sulfonylphenyl]ethanone;hydrochloride
CID 120765905
3-morpholin-4-ylsulfonyl-N-prop-2-enylbenzamide
CID 2711286
[(3R,4R)-1-(3,5-difluorophenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120766179
3-[4-(2-amino-2-oxoethyl)piperazin-1-yl]sulfonyl-N-prop-2-enylbenzamide
CID 51121166
3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonyl-N-cyclopropylbenzamide
CID 120767034
3-(4-ethylpiperazin-1-yl)sulfonyl-N-prop-2-enylbenzamide
CID 109062420
[(3R,4R)-1-(1,3-dihydro-2-benzofuran-5-ylsulfonyl)-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120766029

Frequently Asked Questions

What is the IUPAC name of 3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]sulfonyl-N-prop-2-enylbenzamide;hydrochloride?
The IUPAC name of 3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]sulfonyl-N-prop-2-enylbenzamide;hydrochloride (CID 120766363) is 3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]sulfonyl-N-prop-2-enylbenzamide;hydrochloride.
What is the SMILES notation for 3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]sulfonyl-N-prop-2-enylbenzamide;hydrochloride?
The canonical SMILES for 3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]sulfonyl-N-prop-2-enylbenzamide;hydrochloride is C=CCNC(=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-prop-2-enylbenzamide;hydrochloride?
The InChIKey is CBYJNDKNEURVNH-VDWUQFQWSA-N. The full InChI is InChI=1S/C21H25N3O3S.ClH/c1-2-11-23-21(25)17-9-6-10-19(12-17)28(26,27)24-14-18(13-22)20(15-24)16-7-4-3-5-8-16;/h2-10,12,18,20H,1,11,13-15,22H2,(H,23,25);1H/t18-,20+;/m1./s1.
What are the key properties of 3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]sulfonyl-N-prop-2-enylbenzamide;hydrochloride?
3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]sulfonyl-N-prop-2-enylbenzamide;hydrochloride has a molecular weight of 435.98 g/mol, XLogP of 2.39, 7 rotatable bonds, 2 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-prop-2-enylbenzamide;hydrochloride is sourced from PubChem (CID 120766363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).