N-[1-[(3R)-3-chloro-3-phenylpropyl]piperidin-4-yl]-N-ethyl-2-(4-methylsulfonylphenyl)acetamide

C25H33ClN2O3S — CID 58822451

IUPACN-[1-[(3R)-3-chloro-3-phenylpropyl]piperidin-4-yl]-N-ethyl-2-(4-methylsulfonylphenyl)acetamide
SMILESCCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CC[C@@H](Cl)c2ccccc2)CC1
InChIInChI=1S/C25H33ClN2O3S/c1-3-28(25(29)19-20-9-11-23(12-10-20)32(2,30)31)22-13-16-27(17-14-22)18-15-24(26)21-7-5-4-6-8-21/h4-12,22,24H,3,13-19H2,1-2H3/t24-/m1/s1
InChIKeyUEVHPDNBYITVDF-XMMPIXPASA-N
MW477.07 g/mol
LogP4.32
Rot. Bonds9

About N-[1-[(3R)-3-chloro-3-phenylpropyl]piperidin-4-yl]-N-ethyl-2-(4-methylsulfonylphenyl)acetamide

N-[1-[(3R)-3-chloro-3-phenylpropyl]piperidin-4-yl]-N-ethyl-2-(4-methylsulfonylphenyl)acetamide (PubChem CID 58822451) has the molecular formula C25H33ClN2O3S and a molecular weight of 477.07 g/mol. Its IUPAC name is N-[1-[(3R)-3-chloro-3-phenylpropyl]piperidin-4-yl]-N-ethyl-2-(4-methylsulfonylphenyl)acetamide.

Molecular Properties

Compound NameN-[1-[(3R)-3-chloro-3-phenylpropyl]piperidin-4-yl]-N-ethyl-2-(4-methylsulfonylphenyl)acetamide
PubChem CID58822451
Molecular FormulaC25H33ClN2O3S
Molecular Weight477.07 g/mol
Exact Mass476.19
IUPAC NameN-[1-[(3R)-3-chloro-3-phenylpropyl]piperidin-4-yl]-N-ethyl-2-(4-methylsulfonylphenyl)acetamide
SMILESCCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CC[C@@H](Cl)c2ccccc2)CC1
InChIInChI=1S/C25H33ClN2O3S/c1-3-28(25(29)19-20-9-11-23(12-10-20)32(2,30)31)22-13-16-27(17-14-22)18-15-24(26)21-7-5-4-6-8-21/h4-12,22,24H,3,13-19H2,1-2H3/t24-/m1/s1
InChIKeyUEVHPDNBYITVDF-XMMPIXPASA-N
XLogP4.32
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.07
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-N-[1-[3-(4-ethylsulfonylpiperazin-1-yl)-3-phenylpropyl]piperidin-4-yl]-2-(4-methylsulfonylphenyl)acetamide
CID 57403931
N-ethyl-2-(4-methylsulfonylphenyl)-N-[1-[(3R)-3-phenyl-3-piperidin-4-ylpropyl]piperidin-4-yl]acetamide
CID 58919605
N-ethyl-2-(4-methylsulfonylphenyl)-N-[1-(3-phenyl-3-piperidin-4-ylpropyl)piperidin-4-yl]acetamide
CID 18442950
N-[3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]cyclopropanecarboxamide
CID 10142994
N-[1-[3-(4-benzoylpiperazin-1-yl)-3-phenylpropyl]piperidin-4-yl]-N-ethyl-2-(4-methylsulfonylphenyl)acetamide
CID 3011718
N-[3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]cyclopentanecarboxamide
CID 10209551
N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide
CID 10129271
N-ethyl-2-(4-methylsulfonylphenyl)-N-[1-[3-phenyl-3-[4-(2,2,2-trifluoroethylsulfonyl)piperazin-1-yl]propyl]piperidin-4-yl]acetamide
CID 3011733
N-[1-(3-chloro-3-phenylpropyl)piperidin-4-yl]-2-phenyl-N-propylsulfonylacetamide
CID 18442942
N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-1,2,5-thiadiazole-3-carboxamide;hydrochloride
CID 10312305
N-[1-[(3R)-3-(3,5-dichlorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-N-ethyl-2-(4-methylsulfonylphenyl)acetamide
CID 57395184
1-(4-acetamidophenyl)sulfonyl-N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]piperidine-4-carboxamide
CID 5276415

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3R)-3-chloro-3-phenylpropyl]piperidin-4-yl]-N-ethyl-2-(4-methylsulfonylphenyl)acetamide?
The IUPAC name of N-[1-[(3R)-3-chloro-3-phenylpropyl]piperidin-4-yl]-N-ethyl-2-(4-methylsulfonylphenyl)acetamide (CID 58822451) is N-[1-[(3R)-3-chloro-3-phenylpropyl]piperidin-4-yl]-N-ethyl-2-(4-methylsulfonylphenyl)acetamide.
What is the SMILES notation for N-[1-[(3R)-3-chloro-3-phenylpropyl]piperidin-4-yl]-N-ethyl-2-(4-methylsulfonylphenyl)acetamide?
The canonical SMILES for N-[1-[(3R)-3-chloro-3-phenylpropyl]piperidin-4-yl]-N-ethyl-2-(4-methylsulfonylphenyl)acetamide is CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CC[C@@H](Cl)c2ccccc2)CC1.
What is the InChIKey of N-[1-[(3R)-3-chloro-3-phenylpropyl]piperidin-4-yl]-N-ethyl-2-(4-methylsulfonylphenyl)acetamide?
The InChIKey is UEVHPDNBYITVDF-XMMPIXPASA-N. The full InChI is InChI=1S/C25H33ClN2O3S/c1-3-28(25(29)19-20-9-11-23(12-10-20)32(2,30)31)22-13-16-27(17-14-22)18-15-24(26)21-7-5-4-6-8-21/h4-12,22,24H,3,13-19H2,1-2H3/t24-/m1/s1.
What are the key properties of N-[1-[(3R)-3-chloro-3-phenylpropyl]piperidin-4-yl]-N-ethyl-2-(4-methylsulfonylphenyl)acetamide?
N-[1-[(3R)-3-chloro-3-phenylpropyl]piperidin-4-yl]-N-ethyl-2-(4-methylsulfonylphenyl)acetamide has a molecular weight of 477.07 g/mol, XLogP of 4.32, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3R)-3-chloro-3-phenylpropyl]piperidin-4-yl]-N-ethyl-2-(4-methylsulfonylphenyl)acetamide is sourced from PubChem (CID 58822451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).