[(3R)-3-aminopyrrolidin-1-yl]-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]methanone;hydrochloride

C18H28ClN3O3S — CID 119410392

IUPAC[(3R)-3-aminopyrrolidin-1-yl]-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]methanone;hydrochloride
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)N3CC[C@@H](N)C3)CC2)c(C)c1.Cl
InChIInChI=1S/C18H27N3O3S.ClH/c1-13-3-4-17(14(2)11-13)25(23,24)21-9-5-15(6-10-21)18(22)20-8-7-16(19)12-20;/h3-4,11,15-16H,5-10,12,19H2,1-2H3;1H/t16-;/m1./s1
InChIKeyWKUVINZXITZJGT-PKLMIRHRSA-N
MW401.96 g/mol
LogP1.69
Rot. Bonds3

About [(3R)-3-aminopyrrolidin-1-yl]-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]methanone;hydrochloride

[(3R)-3-aminopyrrolidin-1-yl]-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]methanone;hydrochloride (PubChem CID 119410392) has the molecular formula C18H28ClN3O3S and a molecular weight of 401.96 g/mol. Its IUPAC name is [(3R)-3-aminopyrrolidin-1-yl]-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]methanone;hydrochloride.

Molecular Properties

Compound Name[(3R)-3-aminopyrrolidin-1-yl]-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]methanone;hydrochloride
PubChem CID119410392
Molecular FormulaC18H28ClN3O3S
Molecular Weight401.96 g/mol
Exact Mass401.15
IUPAC Name[(3R)-3-aminopyrrolidin-1-yl]-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]methanone;hydrochloride
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)N3CC[C@@H](N)C3)CC2)c(C)c1.Cl
InChIInChI=1S/C18H27N3O3S.ClH/c1-13-3-4-17(14(2)11-13)25(23,24)21-9-5-15(6-10-21)18(22)20-8-7-16(19)12-20;/h3-4,11,15-16H,5-10,12,19H2,1-2H3;1H/t16-;/m1./s1
InChIKeyWKUVINZXITZJGT-PKLMIRHRSA-N
XLogP1.69
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.96
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(3R)-3-aminopyrrolidin-1-yl]-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]methanone;hydrochloride with MolForge

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Related Compounds

[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-[3-(trifluoromethyl)piperidin-1-yl]methanone
CID 119032176
[(3R)-3-aminopyrrolidin-1-yl]-[1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidin-4-yl]methanone
CID 119409749
1,4-diazepan-1-yl-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]methanone;hydrochloride
CID 119415387
1-[1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carbonyl]-N-phenylpiperidine-4-carboxamide
CID 41499726
[2-(aminomethyl)piperidin-1-yl]-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]methanone
CID 119467160
1-(2,4-dimethylphenyl)sulfonylpiperidin-3-amine
CID 43120028
(3R)-1-(2-chloro-4-methylphenyl)sulfonylpyrrolidin-3-amine;hydrochloride
CID 119962659
[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-[2-(4-methylphenyl)pyrrolidin-1-yl]methanone
CID 55551293
N-cyclopropyl-2-[4-[1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carbonyl]piperazin-1-yl]acetamide
CID 55389831
[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-[4-(2-phenylethyl)piperazin-1-yl]methanone
CID 31951631
N-(dicyclopropylmethyl)-1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide
CID 24620701
[(3R)-3-aminopyrrolidin-1-yl]-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]methanone
CID 119409417

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-aminopyrrolidin-1-yl]-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]methanone;hydrochloride?
The IUPAC name of [(3R)-3-aminopyrrolidin-1-yl]-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]methanone;hydrochloride (CID 119410392) is [(3R)-3-aminopyrrolidin-1-yl]-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]methanone;hydrochloride.
What is the SMILES notation for [(3R)-3-aminopyrrolidin-1-yl]-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]methanone;hydrochloride?
The canonical SMILES for [(3R)-3-aminopyrrolidin-1-yl]-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]methanone;hydrochloride is Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CC[C@@H](N)C3)CC2)c(C)c1.Cl.
What is the InChIKey of [(3R)-3-aminopyrrolidin-1-yl]-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]methanone;hydrochloride?
The InChIKey is WKUVINZXITZJGT-PKLMIRHRSA-N. The full InChI is InChI=1S/C18H27N3O3S.ClH/c1-13-3-4-17(14(2)11-13)25(23,24)21-9-5-15(6-10-21)18(22)20-8-7-16(19)12-20;/h3-4,11,15-16H,5-10,12,19H2,1-2H3;1H/t16-;/m1./s1.
What are the key properties of [(3R)-3-aminopyrrolidin-1-yl]-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]methanone;hydrochloride?
[(3R)-3-aminopyrrolidin-1-yl]-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]methanone;hydrochloride has a molecular weight of 401.96 g/mol, XLogP of 1.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-aminopyrrolidin-1-yl]-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]methanone;hydrochloride is sourced from PubChem (CID 119410392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).