(3R)-3-[4-(2-methylsulfonylbenzoyl)piperazin-1-yl]-1-propan-2-ylpiperidin-2-one

C20H29N3O4S — CID 97342786

IUPAC(3R)-3-[4-(2-methylsulfonylbenzoyl)piperazin-1-yl]-1-propan-2-ylpiperidin-2-one
SMILESCC(C)N1CCC[C@@H](N2CCN(C(=O)c3ccccc3S(C)(=O)=O)CC2)C1=O
InChIInChI=1S/C20H29N3O4S/c1-15(2)23-10-6-8-17(20(23)25)21-11-13-22(14-12-21)19(24)16-7-4-5-9-18(16)28(3,26)27/h4-5,7,9,15,17H,6,8,10-14H2,1-3H3/t17-/m1/s1
InChIKeyARYYIYPRTRQOLK-QGZVFWFLSA-N
MW407.54 g/mol
LogP1.25
Rot. Bonds4

About (3R)-3-[4-(2-methylsulfonylbenzoyl)piperazin-1-yl]-1-propan-2-ylpiperidin-2-one

(3R)-3-[4-(2-methylsulfonylbenzoyl)piperazin-1-yl]-1-propan-2-ylpiperidin-2-one (PubChem CID 97342786) has the molecular formula C20H29N3O4S and a molecular weight of 407.54 g/mol. Its IUPAC name is (3R)-3-[4-(2-methylsulfonylbenzoyl)piperazin-1-yl]-1-propan-2-ylpiperidin-2-one.

Molecular Properties

Compound Name(3R)-3-[4-(2-methylsulfonylbenzoyl)piperazin-1-yl]-1-propan-2-ylpiperidin-2-one
PubChem CID97342786
Molecular FormulaC20H29N3O4S
Molecular Weight407.54 g/mol
Exact Mass407.19
IUPAC Name(3R)-3-[4-(2-methylsulfonylbenzoyl)piperazin-1-yl]-1-propan-2-ylpiperidin-2-one
SMILESCC(C)N1CCC[C@@H](N2CCN(C(=O)c3ccccc3S(C)(=O)=O)CC2)C1=O
InChIInChI=1S/C20H29N3O4S/c1-15(2)23-10-6-8-17(20(23)25)21-11-13-22(14-12-21)19(24)16-7-4-5-9-18(16)28(3,26)27/h4-5,7,9,15,17H,6,8,10-14H2,1-3H3/t17-/m1/s1
InChIKeyARYYIYPRTRQOLK-QGZVFWFLSA-N
XLogP1.25
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-(2,3-dimethoxybenzoyl)piperazin-1-yl]-1-propan-2-ylpiperidin-2-one
CID 75468323
(3R)-3-[4-(2,3-dimethoxybenzoyl)piperazin-1-yl]-1-propan-2-ylpiperidin-2-one
CID 97319570
(3R)-3-[4-(imidazo[1,2-a]pyridine-2-carbonyl)piperazin-1-yl]-1-propan-2-ylpiperidin-2-one
CID 97342768
[4-(2-methylsulfonylbenzoyl)piperazin-1-yl]-phenylmethanone
CID 31305883
4-[(3S)-2-oxo-1-propan-2-ylpiperidin-3-yl]-N-pyridin-4-ylpiperazine-1-carboxamide
CID 97344495
(3S)-1-(2-methylsulfonylbenzoyl)piperidine-3-carboxylic acid
CID 119112070
3-cyclohexyl-1-[4-(2-methylsulfonylbenzoyl)piperazin-1-yl]propan-1-one
CID 60538780
N-methyl-N-[1-(2-methylsulfonylbenzoyl)piperidin-4-yl]acetamide
CID 47080407
1-[4-[(3S)-2-oxo-1-propan-2-ylpiperidin-3-yl]piperazine-1-carbonyl]cyclobutane-1-carbonitrile
CID 97342797
[4-(2-methoxyphenyl)piperazin-1-yl]-(2-methylsulfonylphenyl)methanone
CID 31301024
tert-butyl 1-[(3S)-2-oxo-1-propan-2-ylpiperidin-3-yl]piperidine-4-carboxylate
CID 97220887
2-(4-cyclopentylpiperazine-1-carbonyl)-N-methyl-N-phenylbenzenesulfonamide
CID 78857211

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[4-(2-methylsulfonylbenzoyl)piperazin-1-yl]-1-propan-2-ylpiperidin-2-one?
The IUPAC name of (3R)-3-[4-(2-methylsulfonylbenzoyl)piperazin-1-yl]-1-propan-2-ylpiperidin-2-one (CID 97342786) is (3R)-3-[4-(2-methylsulfonylbenzoyl)piperazin-1-yl]-1-propan-2-ylpiperidin-2-one.
What is the SMILES notation for (3R)-3-[4-(2-methylsulfonylbenzoyl)piperazin-1-yl]-1-propan-2-ylpiperidin-2-one?
The canonical SMILES for (3R)-3-[4-(2-methylsulfonylbenzoyl)piperazin-1-yl]-1-propan-2-ylpiperidin-2-one is CC(C)N1CCC[C@@H](N2CCN(C(=O)c3ccccc3S(C)(=O)=O)CC2)C1=O.
What is the InChIKey of (3R)-3-[4-(2-methylsulfonylbenzoyl)piperazin-1-yl]-1-propan-2-ylpiperidin-2-one?
The InChIKey is ARYYIYPRTRQOLK-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H29N3O4S/c1-15(2)23-10-6-8-17(20(23)25)21-11-13-22(14-12-21)19(24)16-7-4-5-9-18(16)28(3,26)27/h4-5,7,9,15,17H,6,8,10-14H2,1-3H3/t17-/m1/s1.
What are the key properties of (3R)-3-[4-(2-methylsulfonylbenzoyl)piperazin-1-yl]-1-propan-2-ylpiperidin-2-one?
(3R)-3-[4-(2-methylsulfonylbenzoyl)piperazin-1-yl]-1-propan-2-ylpiperidin-2-one has a molecular weight of 407.54 g/mol, XLogP of 1.25, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[4-(2-methylsulfonylbenzoyl)piperazin-1-yl]-1-propan-2-ylpiperidin-2-one is sourced from PubChem (CID 97342786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).