N-[2-(4-benzylpiperidin-1-yl)ethyl]-4-methylsulfonyl-2-(3-oxo-1H-isoindol-2-yl)butanamide

C27H35N3O4S — CID 20905878

IUPACN-[2-(4-benzylpiperidin-1-yl)ethyl]-4-methylsulfonyl-2-(3-oxo-1H-isoindol-2-yl)butanamide
SMILESCS(=O)(=O)CCC(C(=O)NCCN1CCC(Cc2ccccc2)CC1)N1Cc2ccccc2C1=O
InChIInChI=1S/C27H35N3O4S/c1-35(33,34)18-13-25(30-20-23-9-5-6-10-24(23)27(30)32)26(31)28-14-17-29-15-11-22(12-16-29)19-21-7-3-2-4-8-21/h2-10,22,25H,11-20H2,1H3,(H,28,31)
InChIKeyUOTRCYVCVWSUGK-UHFFFAOYSA-N
MW497.66 g/mol
LogP2.52
Rot. Bonds10

About N-[2-(4-benzylpiperidin-1-yl)ethyl]-4-methylsulfonyl-2-(3-oxo-1H-isoindol-2-yl)butanamide

N-[2-(4-benzylpiperidin-1-yl)ethyl]-4-methylsulfonyl-2-(3-oxo-1H-isoindol-2-yl)butanamide (PubChem CID 20905878) has the molecular formula C27H35N3O4S and a molecular weight of 497.66 g/mol. Its IUPAC name is N-[2-(4-benzylpiperidin-1-yl)ethyl]-4-methylsulfonyl-2-(3-oxo-1H-isoindol-2-yl)butanamide.

Molecular Properties

Compound NameN-[2-(4-benzylpiperidin-1-yl)ethyl]-4-methylsulfonyl-2-(3-oxo-1H-isoindol-2-yl)butanamide
PubChem CID20905878
Molecular FormulaC27H35N3O4S
Molecular Weight497.66 g/mol
Exact Mass497.23
IUPAC NameN-[2-(4-benzylpiperidin-1-yl)ethyl]-4-methylsulfonyl-2-(3-oxo-1H-isoindol-2-yl)butanamide
SMILESCS(=O)(=O)CCC(C(=O)NCCN1CCC(Cc2ccccc2)CC1)N1Cc2ccccc2C1=O
InChIInChI=1S/C27H35N3O4S/c1-35(33,34)18-13-25(30-20-23-9-5-6-10-24(23)27(30)32)26(31)28-14-17-29-15-11-22(12-16-29)19-21-7-3-2-4-8-21/h2-10,22,25H,11-20H2,1H3,(H,28,31)
InChIKeyUOTRCYVCVWSUGK-UHFFFAOYSA-N
XLogP2.52
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.66
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-cyclohexyl-4-methylsulfonyl-2-(3-oxo-1H-isoindol-2-yl)butanamide
CID 20862871
2-[1-(4-benzylpiperazin-1-yl)-4-methylsulfonyl-1-oxobutan-2-yl]-3H-isoindol-1-one
CID 20905840
(2S)-N-(4-acetamidophenyl)-4-methylsulfonyl-2-(3-oxo-1H-isoindol-2-yl)butanamide
CID 92688818
(2S)-N-(4-bromophenyl)-4-methylsulfonyl-2-(3-oxo-1H-isoindol-2-yl)butanamide
CID 92688824
4-methylsulfonyl-2-(3-oxo-1H-isoindol-2-yl)-N-(1-thiophen-2-ylethyl)butanamide
CID 75155964
(2R)-2-(3-oxo-1H-isoindol-2-yl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3-phenylpropanamide
CID 92886577
N-(6-methyl-2-pyridinyl)-4-methylsulfonyl-2-(3-oxo-1H-isoindol-2-yl)butanamide
CID 20905804
2-(4-methylsulfonyl-1-morpholin-4-yl-1-oxobutan-2-yl)-3H-isoindol-1-one
CID 20905838
(2R)-N-[[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]methyl]-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanamide
CID 92688628
2-(4-benzylpiperidin-1-yl)ethylcarbamic acid
CID 166653471
(2S)-N-(5-methyl-2-pyridinyl)-4-methylsulfonyl-2-(3-oxo-1H-isoindol-2-yl)butanamide
CID 92688754
(2S)-2-(3-oxo-1H-isoindol-2-yl)-3-phenyl-N-(3-phenylpropyl)propanamide
CID 92688536

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-benzylpiperidin-1-yl)ethyl]-4-methylsulfonyl-2-(3-oxo-1H-isoindol-2-yl)butanamide?
The IUPAC name of N-[2-(4-benzylpiperidin-1-yl)ethyl]-4-methylsulfonyl-2-(3-oxo-1H-isoindol-2-yl)butanamide (CID 20905878) is N-[2-(4-benzylpiperidin-1-yl)ethyl]-4-methylsulfonyl-2-(3-oxo-1H-isoindol-2-yl)butanamide.
What is the SMILES notation for N-[2-(4-benzylpiperidin-1-yl)ethyl]-4-methylsulfonyl-2-(3-oxo-1H-isoindol-2-yl)butanamide?
The canonical SMILES for N-[2-(4-benzylpiperidin-1-yl)ethyl]-4-methylsulfonyl-2-(3-oxo-1H-isoindol-2-yl)butanamide is CS(=O)(=O)CCC(C(=O)NCCN1CCC(Cc2ccccc2)CC1)N1Cc2ccccc2C1=O.
What is the InChIKey of N-[2-(4-benzylpiperidin-1-yl)ethyl]-4-methylsulfonyl-2-(3-oxo-1H-isoindol-2-yl)butanamide?
The InChIKey is UOTRCYVCVWSUGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O4S/c1-35(33,34)18-13-25(30-20-23-9-5-6-10-24(23)27(30)32)26(31)28-14-17-29-15-11-22(12-16-29)19-21-7-3-2-4-8-21/h2-10,22,25H,11-20H2,1H3,(H,28,31).
What are the key properties of N-[2-(4-benzylpiperidin-1-yl)ethyl]-4-methylsulfonyl-2-(3-oxo-1H-isoindol-2-yl)butanamide?
N-[2-(4-benzylpiperidin-1-yl)ethyl]-4-methylsulfonyl-2-(3-oxo-1H-isoindol-2-yl)butanamide has a molecular weight of 497.66 g/mol, XLogP of 2.52, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-benzylpiperidin-1-yl)ethyl]-4-methylsulfonyl-2-(3-oxo-1H-isoindol-2-yl)butanamide is sourced from PubChem (CID 20905878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).