[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[4-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]methanone;hydrochloride

C20H32ClN3O3S — CID 120808738

IUPAC[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[4-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]methanone;hydrochloride
SMILESCC1CC(C)CN(S(=O)(=O)c2ccc(C(=O)N3CCC(C)(CN)C3)cc2)C1.Cl
InChIInChI=1S/C20H31N3O3S.ClH/c1-15-10-16(2)12-23(11-15)27(25,26)18-6-4-17(5-7-18)19(24)22-9-8-20(3,13-21)14-22;/h4-7,15-16H,8-14,21H2,1-3H3;1H
InChIKeyCZZRYXBBBCOFBB-UHFFFAOYSA-N
MW430.01 g/mol
LogP2.59
Rot. Bonds4

About [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[4-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]methanone;hydrochloride

[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[4-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]methanone;hydrochloride (PubChem CID 120808738) has the molecular formula C20H32ClN3O3S and a molecular weight of 430.01 g/mol. Its IUPAC name is [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[4-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]methanone;hydrochloride.

Molecular Properties

Compound Name[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[4-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]methanone;hydrochloride
PubChem CID120808738
Molecular FormulaC20H32ClN3O3S
Molecular Weight430.01 g/mol
Exact Mass429.19
IUPAC Name[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[4-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]methanone;hydrochloride
SMILESCC1CC(C)CN(S(=O)(=O)c2ccc(C(=O)N3CCC(C)(CN)C3)cc2)C1.Cl
InChIInChI=1S/C20H31N3O3S.ClH/c1-15-10-16(2)12-23(11-15)27(25,26)18-6-4-17(5-7-18)19(24)22-9-8-20(3,13-21)14-22;/h4-7,15-16H,8-14,21H2,1-3H3;1H
InChIKeyCZZRYXBBBCOFBB-UHFFFAOYSA-N
XLogP2.59
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.01
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[4-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]methanone;hydrochloride with MolForge

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Related Compounds

4-[4-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]phenyl]sulfonylpiperazin-2-one;hydrochloride
CID 120810082
4-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-N-(2-methylpropyl)benzenesulfonamide;hydrochloride
CID 120804882
[4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonylphenyl]-morpholin-4-ylmethanone;hydrochloride
CID 120777983
4-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-N-tert-butylbenzenesulfonamide;hydrochloride
CID 120808644
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(4-fluorophenyl)methanone
CID 120804363
[2-(aminomethyl)piperidin-1-yl]-[4-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]methanone
CID 119469447
[4-(aminomethyl)-4-methylpiperidin-1-yl]-(4-methylsulfonylphenyl)methanone
CID 107160093
ethyl 4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonylbenzoate;hydrochloride
CID 120777681
4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
CID 2049561
4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl chloride
CID 7109677
3,4-dihydro-1H-isoquinolin-2-yl-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]methanone
CID 51415840
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(4-butoxyphenyl)methanone;hydrochloride
CID 120808706

Frequently Asked Questions

What is the IUPAC name of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[4-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]methanone;hydrochloride?
The IUPAC name of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[4-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]methanone;hydrochloride (CID 120808738) is [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[4-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]methanone;hydrochloride.
What is the SMILES notation for [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[4-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]methanone;hydrochloride?
The canonical SMILES for [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[4-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]methanone;hydrochloride is CC1CC(C)CN(S(=O)(=O)c2ccc(C(=O)N3CCC(C)(CN)C3)cc2)C1.Cl.
What is the InChIKey of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[4-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]methanone;hydrochloride?
The InChIKey is CZZRYXBBBCOFBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O3S.ClH/c1-15-10-16(2)12-23(11-15)27(25,26)18-6-4-17(5-7-18)19(24)22-9-8-20(3,13-21)14-22;/h4-7,15-16H,8-14,21H2,1-3H3;1H.
What are the key properties of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[4-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]methanone;hydrochloride?
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[4-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]methanone;hydrochloride has a molecular weight of 430.01 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[4-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]methanone;hydrochloride is sourced from PubChem (CID 120808738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).