2-[1-(1-propylsulfonylpiperidine-2-carbonyl)piperidin-4-yl]-1-pyrrolidin-1-ylethanone

C20H35N3O4S — CID 55993696

IUPAC2-[1-(1-propylsulfonylpiperidine-2-carbonyl)piperidin-4-yl]-1-pyrrolidin-1-ylethanone
SMILESCCCS(=O)(=O)N1CCCCC1C(=O)N1CCC(CC(=O)N2CCCC2)CC1
InChIInChI=1S/C20H35N3O4S/c1-2-15-28(26,27)23-12-4-3-7-18(23)20(25)22-13-8-17(9-14-22)16-19(24)21-10-5-6-11-21/h17-18H,2-16H2,1H3
InChIKeyJBHNNXXASXRODW-UHFFFAOYSA-N
MW413.58 g/mol
LogP1.83
Rot. Bonds6

About 2-[1-(1-propylsulfonylpiperidine-2-carbonyl)piperidin-4-yl]-1-pyrrolidin-1-ylethanone

2-[1-(1-propylsulfonylpiperidine-2-carbonyl)piperidin-4-yl]-1-pyrrolidin-1-ylethanone (PubChem CID 55993696) has the molecular formula C20H35N3O4S and a molecular weight of 413.58 g/mol. Its IUPAC name is 2-[1-(1-propylsulfonylpiperidine-2-carbonyl)piperidin-4-yl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[1-(1-propylsulfonylpiperidine-2-carbonyl)piperidin-4-yl]-1-pyrrolidin-1-ylethanone
PubChem CID55993696
Molecular FormulaC20H35N3O4S
Molecular Weight413.58 g/mol
Exact Mass413.23
IUPAC Name2-[1-(1-propylsulfonylpiperidine-2-carbonyl)piperidin-4-yl]-1-pyrrolidin-1-ylethanone
SMILESCCCS(=O)(=O)N1CCCCC1C(=O)N1CCC(CC(=O)N2CCCC2)CC1
InChIInChI=1S/C20H35N3O4S/c1-2-15-28(26,27)23-12-4-3-7-18(23)20(25)22-13-8-17(9-14-22)16-19(24)21-10-5-6-11-21/h17-18H,2-16H2,1H3
InChIKeyJBHNNXXASXRODW-UHFFFAOYSA-N
XLogP1.83
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.58
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

azocan-1-yl-(1-propylsulfonylpiperidin-2-yl)methanone
CID 56798256
1,4-diazepan-1-yl-(1-propylsulfonylpiperidin-2-yl)methanone
CID 119418612
N-cyclopropyl-2-oxo-2-[4-(1-propylsulfonylpiperidine-2-carbonyl)piperazin-1-yl]acetamide
CID 55992321
3-methyl-1-(1-propylsulfonylpiperidine-2-carbonyl)pyrrolidine-3-carboxylic acid
CID 119256351
(2,2-dimethylmorpholin-4-yl)-(1-propylsulfonylpiperidin-2-yl)methanone
CID 87046016
(3aS,6aR)-2-(1-propylsulfonylpiperidine-2-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683356
1-(azepan-1-yl)-2-[1-(cyclohexanecarbonyl)piperidin-4-yl]ethanone
CID 46295186
(4-morpholin-4-ylsulfonylpiperazin-1-yl)-(1-propylsulfonylpyrrolidin-2-yl)methanone
CID 55563956
(4-hydroxy-3-methylpiperidin-1-yl)-(1-propylsulfonylpyrrolidin-2-yl)methanone
CID 114680203
N,N-diethyl-2-[4-(1-propylsulfonylpyrrolidine-2-carbonyl)piperazin-1-yl]acetamide
CID 55447192
(4-methoxyphenyl)-[1-(1-propylsulfonylpiperidine-2-carbonyl)piperidin-4-yl]methanone
CID 55996730
2-cyclopentyl-1-[4-(1-ethylsulfonylpiperidine-4-carbonyl)piperazin-1-yl]ethanone
CID 55567324

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1-propylsulfonylpiperidine-2-carbonyl)piperidin-4-yl]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[1-(1-propylsulfonylpiperidine-2-carbonyl)piperidin-4-yl]-1-pyrrolidin-1-ylethanone (CID 55993696) is 2-[1-(1-propylsulfonylpiperidine-2-carbonyl)piperidin-4-yl]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[1-(1-propylsulfonylpiperidine-2-carbonyl)piperidin-4-yl]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[1-(1-propylsulfonylpiperidine-2-carbonyl)piperidin-4-yl]-1-pyrrolidin-1-ylethanone is CCCS(=O)(=O)N1CCCCC1C(=O)N1CCC(CC(=O)N2CCCC2)CC1.
What is the InChIKey of 2-[1-(1-propylsulfonylpiperidine-2-carbonyl)piperidin-4-yl]-1-pyrrolidin-1-ylethanone?
The InChIKey is JBHNNXXASXRODW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N3O4S/c1-2-15-28(26,27)23-12-4-3-7-18(23)20(25)22-13-8-17(9-14-22)16-19(24)21-10-5-6-11-21/h17-18H,2-16H2,1H3.
What are the key properties of 2-[1-(1-propylsulfonylpiperidine-2-carbonyl)piperidin-4-yl]-1-pyrrolidin-1-ylethanone?
2-[1-(1-propylsulfonylpiperidine-2-carbonyl)piperidin-4-yl]-1-pyrrolidin-1-ylethanone has a molecular weight of 413.58 g/mol, XLogP of 1.83, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1-propylsulfonylpiperidine-2-carbonyl)piperidin-4-yl]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 55993696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).