3-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-N,N-dimethylbenzenesulfonamide;hydrochloride

C19H24ClN3O3S — CID 120748729

IUPAC3-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-N,N-dimethylbenzenesulfonamide;hydrochloride
SMILESCN(C)S(=O)(=O)c1cccc(C(=O)N2C[C@@H](N)[C@H](c3ccccc3)C2)c1.Cl
InChIInChI=1S/C19H23N3O3S.ClH/c1-21(2)26(24,25)16-10-6-9-15(11-16)19(23)22-12-17(18(20)13-22)14-7-4-3-5-8-14;/h3-11,17-18H,12-13,20H2,1-2H3;1H/t17-,18+;/m0./s1
InChIKeyHHBAYQBCMPWRCF-CJRXIRLBSA-N
MW409.94 g/mol
LogP1.93
Rot. Bonds4

About 3-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-N,N-dimethylbenzenesulfonamide;hydrochloride

3-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-N,N-dimethylbenzenesulfonamide;hydrochloride (PubChem CID 120748729) has the molecular formula C19H24ClN3O3S and a molecular weight of 409.94 g/mol. Its IUPAC name is 3-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-N,N-dimethylbenzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name3-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-N,N-dimethylbenzenesulfonamide;hydrochloride
PubChem CID120748729
Molecular FormulaC19H24ClN3O3S
Molecular Weight409.94 g/mol
Exact Mass409.12
IUPAC Name3-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-N,N-dimethylbenzenesulfonamide;hydrochloride
SMILESCN(C)S(=O)(=O)c1cccc(C(=O)N2C[C@@H](N)[C@H](c3ccccc3)C2)c1.Cl
InChIInChI=1S/C19H23N3O3S.ClH/c1-21(2)26(24,25)16-10-6-9-15(11-16)19(23)22-12-17(18(20)13-22)14-7-4-3-5-8-14;/h3-11,17-18H,12-13,20H2,1-2H3;1H/t17-,18+;/m0./s1
InChIKeyHHBAYQBCMPWRCF-CJRXIRLBSA-N
XLogP1.93
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.94
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]-N,N-dimethylbenzenesulfonamide
CID 120744386
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3-methylsulfonylphenyl)methanone
CID 120746465
N,N-dimethyl-3-(2-phenylmorpholine-4-carbonyl)benzenesulfonamide
CID 110354508
3-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-N-(2,2-dimethylpropyl)-N-methylbenzamide
CID 120748342
1-[4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]phenyl]ethanone;hydrochloride
CID 120746934
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(1,3-benzodioxol-5-yl)methanone;hydrochloride
CID 120748221
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3-chloro-4-methylphenyl)methanone;hydrochloride
CID 120749127
3-(2-ethylmorpholine-4-carbonyl)-N,N-dimethylbenzenesulfonamide
CID 43070657
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[3-(3-methoxypropoxy)phenyl]methanone;hydrochloride
CID 120748899
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone;hydrochloride
CID 120749323
5-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-2,3-dimethylbenzenesulfonamide
CID 120749760
N,N-dimethyl-3-(2-methylmorpholine-4-carbonyl)benzenesulfonamide
CID 51293136

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-N,N-dimethylbenzenesulfonamide;hydrochloride?
The IUPAC name of 3-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-N,N-dimethylbenzenesulfonamide;hydrochloride (CID 120748729) is 3-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-N,N-dimethylbenzenesulfonamide;hydrochloride.
What is the SMILES notation for 3-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-N,N-dimethylbenzenesulfonamide;hydrochloride?
The canonical SMILES for 3-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-N,N-dimethylbenzenesulfonamide;hydrochloride is CN(C)S(=O)(=O)c1cccc(C(=O)N2C[C@@H](N)[C@H](c3ccccc3)C2)c1.Cl.
What is the InChIKey of 3-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-N,N-dimethylbenzenesulfonamide;hydrochloride?
The InChIKey is HHBAYQBCMPWRCF-CJRXIRLBSA-N. The full InChI is InChI=1S/C19H23N3O3S.ClH/c1-21(2)26(24,25)16-10-6-9-15(11-16)19(23)22-12-17(18(20)13-22)14-7-4-3-5-8-14;/h3-11,17-18H,12-13,20H2,1-2H3;1H/t17-,18+;/m0./s1.
What are the key properties of 3-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-N,N-dimethylbenzenesulfonamide;hydrochloride?
3-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-N,N-dimethylbenzenesulfonamide;hydrochloride has a molecular weight of 409.94 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-N,N-dimethylbenzenesulfonamide;hydrochloride is sourced from PubChem (CID 120748729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).