[2-(aminomethyl)piperidin-1-yl]-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]methanone

C20H31N3O3S — CID 119467160

IUPAC[2-(aminomethyl)piperidin-1-yl]-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]methanone
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCCCC3CN)CC2)c(C)c1
InChIInChI=1S/C20H31N3O3S/c1-15-6-7-19(16(2)13-15)27(25,26)22-11-8-17(9-12-22)20(24)23-10-4-3-5-18(23)14-21/h6-7,13,17-18H,3-5,8-12,14,21H2,1-2H3
InChIKeyBNXWNUJTSJEEPH-UHFFFAOYSA-N
MW393.55 g/mol
LogP2.04
Rot. Bonds4

About [2-(aminomethyl)piperidin-1-yl]-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]methanone

[2-(aminomethyl)piperidin-1-yl]-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]methanone (PubChem CID 119467160) has the molecular formula C20H31N3O3S and a molecular weight of 393.55 g/mol. Its IUPAC name is [2-(aminomethyl)piperidin-1-yl]-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]methanone.

Molecular Properties

Compound Name[2-(aminomethyl)piperidin-1-yl]-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]methanone
PubChem CID119467160
Molecular FormulaC20H31N3O3S
Molecular Weight393.55 g/mol
Exact Mass393.21
IUPAC Name[2-(aminomethyl)piperidin-1-yl]-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]methanone
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCCCC3CN)CC2)c(C)c1
InChIInChI=1S/C20H31N3O3S/c1-15-6-7-19(16(2)13-15)27(25,26)22-11-8-17(9-12-22)20(24)23-10-4-3-5-18(23)14-21/h6-7,13,17-18H,3-5,8-12,14,21H2,1-2H3
InChIKeyBNXWNUJTSJEEPH-UHFFFAOYSA-N
XLogP2.04
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 ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-(aminomethyl)piperidin-1-yl]-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]methanone with MolForge

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Related Compounds

[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119649577
[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-[2-(4-methylphenyl)pyrrolidin-1-yl]methanone
CID 55551293
[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-[(2S)-2-phenylpyrrolidin-1-yl]methanone
CID 41293895
[(3R)-3-aminopyrrolidin-1-yl]-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]methanone;hydrochloride
CID 119410392
N-(1-amino-2-methylpropan-2-yl)-1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide
CID 119522375
[2-(aminomethyl)azepan-1-yl]-(2,4-dimethylphenyl)methanone
CID 116639963
[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]methanone
CID 26699881
1,4-diazepan-1-yl-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]methanone;hydrochloride
CID 119415387
[2-(aminomethyl)pyrrolidin-1-yl]-[1-(4-propan-2-ylphenyl)sulfonylpiperidin-4-yl]methanone
CID 119631416
[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-[3-(trifluoromethyl)piperidin-1-yl]methanone
CID 119032176
1-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-2-phenylethanone
CID 157316860
1-(2,4-dimethylphenyl)sulfonyl-N-(4-hydroxyphenyl)piperidine-4-carboxamide
CID 71540714

Frequently Asked Questions

What is the IUPAC name of [2-(aminomethyl)piperidin-1-yl]-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]methanone?
The IUPAC name of [2-(aminomethyl)piperidin-1-yl]-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]methanone (CID 119467160) is [2-(aminomethyl)piperidin-1-yl]-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]methanone.
What is the SMILES notation for [2-(aminomethyl)piperidin-1-yl]-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]methanone?
The canonical SMILES for [2-(aminomethyl)piperidin-1-yl]-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]methanone is Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCCCC3CN)CC2)c(C)c1.
What is the InChIKey of [2-(aminomethyl)piperidin-1-yl]-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]methanone?
The InChIKey is BNXWNUJTSJEEPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O3S/c1-15-6-7-19(16(2)13-15)27(25,26)22-11-8-17(9-12-22)20(24)23-10-4-3-5-18(23)14-21/h6-7,13,17-18H,3-5,8-12,14,21H2,1-2H3.
What are the key properties of [2-(aminomethyl)piperidin-1-yl]-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]methanone?
[2-(aminomethyl)piperidin-1-yl]-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]methanone has a molecular weight of 393.55 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(aminomethyl)piperidin-1-yl]-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]methanone is sourced from PubChem (CID 119467160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).