[2-(aminomethyl)pyrrolidin-1-yl]-[1-(4-propan-2-ylphenyl)sulfonylpiperidin-4-yl]methanone

C20H31N3O3S — CID 119631416

IUPAC[2-(aminomethyl)pyrrolidin-1-yl]-[1-(4-propan-2-ylphenyl)sulfonylpiperidin-4-yl]methanone
SMILESCC(C)c1ccc(S(=O)(=O)N2CCC(C(=O)N3CCCC3CN)CC2)cc1
InChIInChI=1S/C20H31N3O3S/c1-15(2)16-5-7-19(8-6-16)27(25,26)22-12-9-17(10-13-22)20(24)23-11-3-4-18(23)14-21/h5-8,15,17-18H,3-4,9-14,21H2,1-2H3
InChIKeyIPLIWIDNXRMJFO-UHFFFAOYSA-N
MW393.55 g/mol
LogP2.16
Rot. Bonds5

About [2-(aminomethyl)pyrrolidin-1-yl]-[1-(4-propan-2-ylphenyl)sulfonylpiperidin-4-yl]methanone

[2-(aminomethyl)pyrrolidin-1-yl]-[1-(4-propan-2-ylphenyl)sulfonylpiperidin-4-yl]methanone (PubChem CID 119631416) has the molecular formula C20H31N3O3S and a molecular weight of 393.55 g/mol. Its IUPAC name is [2-(aminomethyl)pyrrolidin-1-yl]-[1-(4-propan-2-ylphenyl)sulfonylpiperidin-4-yl]methanone.

Molecular Properties

Compound Name[2-(aminomethyl)pyrrolidin-1-yl]-[1-(4-propan-2-ylphenyl)sulfonylpiperidin-4-yl]methanone
PubChem CID119631416
Molecular FormulaC20H31N3O3S
Molecular Weight393.55 g/mol
Exact Mass393.21
IUPAC Name[2-(aminomethyl)pyrrolidin-1-yl]-[1-(4-propan-2-ylphenyl)sulfonylpiperidin-4-yl]methanone
SMILESCC(C)c1ccc(S(=O)(=O)N2CCC(C(=O)N3CCCC3CN)CC2)cc1
InChIInChI=1S/C20H31N3O3S/c1-15(2)16-5-7-19(8-6-16)27(25,26)22-12-9-17(10-13-22)20(24)23-11-3-4-18(23)14-21/h5-8,15,17-18H,3-4,9-14,21H2,1-2H3
InChIKeyIPLIWIDNXRMJFO-UHFFFAOYSA-N
XLogP2.16
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.55
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-(aminomethyl)pyrrolidin-1-yl]-[1-(4-propan-2-ylphenyl)sulfonylpiperidin-4-yl]methanone with MolForge

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Related Compounds

[(2R)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-[1-(4-propan-2-ylphenyl)sulfonylpiperidin-4-yl]methanone
CID 25499909
(4-hydroxypiperidin-1-yl)-[1-(4-propan-2-ylphenyl)sulfonylpiperidin-4-yl]methanone
CID 134014788
N-[(2S)-1-aminopropan-2-yl]-1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxamide
CID 120507976
[1-(4-propan-2-ylphenyl)sulfonylpyrrolidin-2-yl]methanamine;hydrochloride
CID 119988891
[2-(aminomethyl)pyrrolidin-1-yl]-[1-(benzenesulfonyl)piperidin-3-yl]methanone;hydrochloride
CID 119632895
[2-(aminomethyl)piperidin-1-yl]-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]methanone
CID 119467160
[2-(1-aminoethyl)piperidin-1-yl]-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methanone;hydrochloride
CID 119435824
1-(4-propan-2-ylphenyl)sulfonyl-N-prop-2-enylpiperidine-4-carboxamide
CID 40628999
1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one;hydrochloride
CID 119631998
N-(3-aminobutyl)-1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxamide;hydrochloride
CID 119495455
piperidin-4-yl-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methanone
CID 119266637
1-[4-(1-aminoethyl)phenyl]sulfonylpiperidine-4-carboxamide
CID 43107139

Frequently Asked Questions

What is the IUPAC name of [2-(aminomethyl)pyrrolidin-1-yl]-[1-(4-propan-2-ylphenyl)sulfonylpiperidin-4-yl]methanone?
The IUPAC name of [2-(aminomethyl)pyrrolidin-1-yl]-[1-(4-propan-2-ylphenyl)sulfonylpiperidin-4-yl]methanone (CID 119631416) is [2-(aminomethyl)pyrrolidin-1-yl]-[1-(4-propan-2-ylphenyl)sulfonylpiperidin-4-yl]methanone.
What is the SMILES notation for [2-(aminomethyl)pyrrolidin-1-yl]-[1-(4-propan-2-ylphenyl)sulfonylpiperidin-4-yl]methanone?
The canonical SMILES for [2-(aminomethyl)pyrrolidin-1-yl]-[1-(4-propan-2-ylphenyl)sulfonylpiperidin-4-yl]methanone is CC(C)c1ccc(S(=O)(=O)N2CCC(C(=O)N3CCCC3CN)CC2)cc1.
What is the InChIKey of [2-(aminomethyl)pyrrolidin-1-yl]-[1-(4-propan-2-ylphenyl)sulfonylpiperidin-4-yl]methanone?
The InChIKey is IPLIWIDNXRMJFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O3S/c1-15(2)16-5-7-19(8-6-16)27(25,26)22-12-9-17(10-13-22)20(24)23-11-3-4-18(23)14-21/h5-8,15,17-18H,3-4,9-14,21H2,1-2H3.
What are the key properties of [2-(aminomethyl)pyrrolidin-1-yl]-[1-(4-propan-2-ylphenyl)sulfonylpiperidin-4-yl]methanone?
[2-(aminomethyl)pyrrolidin-1-yl]-[1-(4-propan-2-ylphenyl)sulfonylpiperidin-4-yl]methanone has a molecular weight of 393.55 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(aminomethyl)pyrrolidin-1-yl]-[1-(4-propan-2-ylphenyl)sulfonylpiperidin-4-yl]methanone is sourced from PubChem (CID 119631416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).