[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[2-methyl-5-(2-methylpiperidin-1-yl)sulfonylphenyl]methanone

C20H31N3O3S — CID 120808641

IUPAC[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[2-methyl-5-(2-methylpiperidin-1-yl)sulfonylphenyl]methanone
SMILESCc1ccc(S(=O)(=O)N2CCCCC2C)cc1C(=O)N1CCC(C)(CN)C1
InChIInChI=1S/C20H31N3O3S/c1-15-7-8-17(27(25,26)23-10-5-4-6-16(23)2)12-18(15)19(24)22-11-9-20(3,13-21)14-22/h7-8,12,16H,4-6,9-11,13-14,21H2,1-3H3
InChIKeyYHUNEWPHQJGRFT-UHFFFAOYSA-N
MW393.55 g/mol
LogP2.37
Rot. Bonds4

About [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[2-methyl-5-(2-methylpiperidin-1-yl)sulfonylphenyl]methanone

[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[2-methyl-5-(2-methylpiperidin-1-yl)sulfonylphenyl]methanone (PubChem CID 120808641) has the molecular formula C20H31N3O3S and a molecular weight of 393.55 g/mol. Its IUPAC name is [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[2-methyl-5-(2-methylpiperidin-1-yl)sulfonylphenyl]methanone.

Molecular Properties

Compound Name[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[2-methyl-5-(2-methylpiperidin-1-yl)sulfonylphenyl]methanone
PubChem CID120808641
Molecular FormulaC20H31N3O3S
Molecular Weight393.55 g/mol
Exact Mass393.21
IUPAC Name[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[2-methyl-5-(2-methylpiperidin-1-yl)sulfonylphenyl]methanone
SMILESCc1ccc(S(=O)(=O)N2CCCCC2C)cc1C(=O)N1CCC(C)(CN)C1
InChIInChI=1S/C20H31N3O3S/c1-15-7-8-17(27(25,26)23-10-5-4-6-16(23)2)12-18(15)19(24)22-11-9-20(3,13-21)14-22/h7-8,12,16H,4-6,9-11,13-14,21H2,1-3H3
InChIKeyYHUNEWPHQJGRFT-UHFFFAOYSA-N
XLogP2.37
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.55
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-aminoethyl)-2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzamide
CID 119384497
N-(2-aminoethyl)-2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzamide;hydrochloride
CID 119384496
N-(2-amino-1-cyclopropylethyl)-2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzamide;hydrochloride
CID 119616294
(1-amino-1-oxopropan-2-yl) 2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzoate
CID 55320484
2-methyl-5-[(2R)-2-methylpiperidin-1-yl]sulfonyl-N-[2-(2-methylpropanoylamino)ethyl]benzamide
CID 35518524
N-[(2S)-butan-2-yl]-2-methyl-5-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzamide
CID 34674274
5-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-2-methylbenzamide
CID 120777392
(3R)-3-[[2-methyl-5-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoyl]amino]butanoic acid
CID 97314683
2-(1,3-dioxoisoindol-2-yl)ethyl 2-methyl-5-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate
CID 97070813
methyl 2-methyl-2-[[2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzoyl]amino]propanoate
CID 55609673
N-ethyl-2-methyl-5-(2-methylpiperidin-1-yl)sulfonyl-N-phenylbenzamide
CID 55363381
3-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-N,N-dimethyl-4-pyrrolidin-1-ylbenzenesulfonamide;hydrochloride
CID 120810322

Frequently Asked Questions

What is the IUPAC name of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[2-methyl-5-(2-methylpiperidin-1-yl)sulfonylphenyl]methanone?
The IUPAC name of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[2-methyl-5-(2-methylpiperidin-1-yl)sulfonylphenyl]methanone (CID 120808641) is [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[2-methyl-5-(2-methylpiperidin-1-yl)sulfonylphenyl]methanone.
What is the SMILES notation for [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[2-methyl-5-(2-methylpiperidin-1-yl)sulfonylphenyl]methanone?
The canonical SMILES for [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[2-methyl-5-(2-methylpiperidin-1-yl)sulfonylphenyl]methanone is Cc1ccc(S(=O)(=O)N2CCCCC2C)cc1C(=O)N1CCC(C)(CN)C1.
What is the InChIKey of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[2-methyl-5-(2-methylpiperidin-1-yl)sulfonylphenyl]methanone?
The InChIKey is YHUNEWPHQJGRFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O3S/c1-15-7-8-17(27(25,26)23-10-5-4-6-16(23)2)12-18(15)19(24)22-11-9-20(3,13-21)14-22/h7-8,12,16H,4-6,9-11,13-14,21H2,1-3H3.
What are the key properties of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[2-methyl-5-(2-methylpiperidin-1-yl)sulfonylphenyl]methanone?
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[2-methyl-5-(2-methylpiperidin-1-yl)sulfonylphenyl]methanone has a molecular weight of 393.55 g/mol, XLogP of 2.37, 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]-[2-methyl-5-(2-methylpiperidin-1-yl)sulfonylphenyl]methanone is sourced from PubChem (CID 120808641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).