(1-ethylsulfonylpiperidin-4-yl)-[4-(2-phenoxyethyl)piperazin-1-yl]methanone

C20H31N3O4S — CID 55395381

IUPAC(1-ethylsulfonylpiperidin-4-yl)-[4-(2-phenoxyethyl)piperazin-1-yl]methanone
SMILESCCS(=O)(=O)N1CCC(C(=O)N2CCN(CCOc3ccccc3)CC2)CC1
InChIInChI=1S/C20H31N3O4S/c1-2-28(25,26)23-10-8-18(9-11-23)20(24)22-14-12-21(13-15-22)16-17-27-19-6-4-3-5-7-19/h3-7,18H,2,8-17H2,1H3
InChIKeyFGNXWKDACNWKKF-UHFFFAOYSA-N
MW409.55 g/mol
LogP1.27
Rot. Bonds7

About (1-ethylsulfonylpiperidin-4-yl)-[4-(2-phenoxyethyl)piperazin-1-yl]methanone

(1-ethylsulfonylpiperidin-4-yl)-[4-(2-phenoxyethyl)piperazin-1-yl]methanone (PubChem CID 55395381) has the molecular formula C20H31N3O4S and a molecular weight of 409.55 g/mol. Its IUPAC name is (1-ethylsulfonylpiperidin-4-yl)-[4-(2-phenoxyethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(1-ethylsulfonylpiperidin-4-yl)-[4-(2-phenoxyethyl)piperazin-1-yl]methanone
PubChem CID55395381
Molecular FormulaC20H31N3O4S
Molecular Weight409.55 g/mol
Exact Mass409.20
IUPAC Name(1-ethylsulfonylpiperidin-4-yl)-[4-(2-phenoxyethyl)piperazin-1-yl]methanone
SMILESCCS(=O)(=O)N1CCC(C(=O)N2CCN(CCOc3ccccc3)CC2)CC1
InChIInChI=1S/C20H31N3O4S/c1-2-28(25,26)23-10-8-18(9-11-23)20(24)22-14-12-21(13-15-22)16-17-27-19-6-4-3-5-7-19/h3-7,18H,2,8-17H2,1H3
InChIKeyFGNXWKDACNWKKF-UHFFFAOYSA-N
XLogP1.27
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.55
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

cyclopropyl-[4-(2-phenoxyethyl)-1,4-diazepan-1-yl]methanone
CID 165435335
(1-benzylsulfonylpiperidin-4-yl)-[4-(3,3-dimethylbutyl)piperazin-1-yl]methanone
CID 55906975
(4R)-4-[4-(2-phenoxyethyl)piperazine-1-carbonyl]-1-[(1S)-1-phenylethyl]pyrrolidin-2-one
CID 9113482
cyclobutyl-[4-[2-(2-methylphenoxy)ethyl]piperazin-1-yl]methanone
CID 110410080
(1-ethylsulfonylpiperidin-4-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 6500405
[4-(2-phenoxyethyl)piperazin-1-yl]-piperidin-2-ylmethanone;dihydrochloride
CID 119832969
[4-(2,2-difluoroethyl)piperazin-1-yl]-(1-ethylsulfonylpiperidin-4-yl)methanone
CID 49071325
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(1-ethylsulfonylpiperidin-4-yl)methanone
CID 120748068
[4-(2-phenoxyethyl)piperazin-1-yl]-[(3R)-1-pyrazin-2-ylpiperidin-3-yl]methanone
CID 51934537
1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-3-phenoxypropan-1-one
CID 110364757
1-(2-methylsulfonylethyl)-4-(2-phenoxyethyl)piperazine
CID 78792856
1-[2-(4-propoxyphenoxy)ethyl]piperidine-4-carboxylic acid
CID 119908222

Frequently Asked Questions

What is the IUPAC name of (1-ethylsulfonylpiperidin-4-yl)-[4-(2-phenoxyethyl)piperazin-1-yl]methanone?
The IUPAC name of (1-ethylsulfonylpiperidin-4-yl)-[4-(2-phenoxyethyl)piperazin-1-yl]methanone (CID 55395381) is (1-ethylsulfonylpiperidin-4-yl)-[4-(2-phenoxyethyl)piperazin-1-yl]methanone.
What is the SMILES notation for (1-ethylsulfonylpiperidin-4-yl)-[4-(2-phenoxyethyl)piperazin-1-yl]methanone?
The canonical SMILES for (1-ethylsulfonylpiperidin-4-yl)-[4-(2-phenoxyethyl)piperazin-1-yl]methanone is CCS(=O)(=O)N1CCC(C(=O)N2CCN(CCOc3ccccc3)CC2)CC1.
What is the InChIKey of (1-ethylsulfonylpiperidin-4-yl)-[4-(2-phenoxyethyl)piperazin-1-yl]methanone?
The InChIKey is FGNXWKDACNWKKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O4S/c1-2-28(25,26)23-10-8-18(9-11-23)20(24)22-14-12-21(13-15-22)16-17-27-19-6-4-3-5-7-19/h3-7,18H,2,8-17H2,1H3.
What are the key properties of (1-ethylsulfonylpiperidin-4-yl)-[4-(2-phenoxyethyl)piperazin-1-yl]methanone?
(1-ethylsulfonylpiperidin-4-yl)-[4-(2-phenoxyethyl)piperazin-1-yl]methanone has a molecular weight of 409.55 g/mol, XLogP of 1.27, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethylsulfonylpiperidin-4-yl)-[4-(2-phenoxyethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 55395381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).