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

C25H34N2O4S — CID 58822448

IUPACN-ethyl-N-[1-[(3S)-3-hydroxy-3-phenylpropyl]piperidin-4-yl]-2-(4-methylsulfonylphenyl)acetamide
SMILESCCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CC[C@H](O)c2ccccc2)CC1
InChIInChI=1S/C25H34N2O4S/c1-3-27(25(29)19-20-9-11-23(12-10-20)32(2,30)31)22-13-16-26(17-14-22)18-15-24(28)21-7-5-4-6-8-21/h4-12,22,24,28H,3,13-19H2,1-2H3/t24-/m0/s1
InChIKeyLOGUSDKFFUFVFF-DEOSSOPVSA-N
MW458.62 g/mol
LogP3.07
Rot. Bonds9

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

N-ethyl-N-[1-[(3S)-3-hydroxy-3-phenylpropyl]piperidin-4-yl]-2-(4-methylsulfonylphenyl)acetamide (PubChem CID 58822448) has the molecular formula C25H34N2O4S and a molecular weight of 458.62 g/mol. Its IUPAC name is N-ethyl-N-[1-[(3S)-3-hydroxy-3-phenylpropyl]piperidin-4-yl]-2-(4-methylsulfonylphenyl)acetamide.

Molecular Properties

Compound NameN-ethyl-N-[1-[(3S)-3-hydroxy-3-phenylpropyl]piperidin-4-yl]-2-(4-methylsulfonylphenyl)acetamide
PubChem CID58822448
Molecular FormulaC25H34N2O4S
Molecular Weight458.62 g/mol
Exact Mass458.22
IUPAC NameN-ethyl-N-[1-[(3S)-3-hydroxy-3-phenylpropyl]piperidin-4-yl]-2-(4-methylsulfonylphenyl)acetamide
SMILESCCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CC[C@H](O)c2ccccc2)CC1
InChIInChI=1S/C25H34N2O4S/c1-3-27(25(29)19-20-9-11-23(12-10-20)32(2,30)31)22-13-16-26(17-14-22)18-15-24(28)21-7-5-4-6-8-21/h4-12,22,24,28H,3,13-19H2,1-2H3/t24-/m0/s1
InChIKeyLOGUSDKFFUFVFF-DEOSSOPVSA-N
XLogP3.07
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.62
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[1-[(3S)-3-hydroxy-3-phenylpropyl]piperidin-4-yl]-2-(4-methylsulfonylphenyl)acetamide?
The IUPAC name of N-ethyl-N-[1-[(3S)-3-hydroxy-3-phenylpropyl]piperidin-4-yl]-2-(4-methylsulfonylphenyl)acetamide (CID 58822448) is N-ethyl-N-[1-[(3S)-3-hydroxy-3-phenylpropyl]piperidin-4-yl]-2-(4-methylsulfonylphenyl)acetamide.
What is the SMILES notation for N-ethyl-N-[1-[(3S)-3-hydroxy-3-phenylpropyl]piperidin-4-yl]-2-(4-methylsulfonylphenyl)acetamide?
The canonical SMILES for N-ethyl-N-[1-[(3S)-3-hydroxy-3-phenylpropyl]piperidin-4-yl]-2-(4-methylsulfonylphenyl)acetamide is CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CC[C@H](O)c2ccccc2)CC1.
What is the InChIKey of N-ethyl-N-[1-[(3S)-3-hydroxy-3-phenylpropyl]piperidin-4-yl]-2-(4-methylsulfonylphenyl)acetamide?
The InChIKey is LOGUSDKFFUFVFF-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H34N2O4S/c1-3-27(25(29)19-20-9-11-23(12-10-20)32(2,30)31)22-13-16-26(17-14-22)18-15-24(28)21-7-5-4-6-8-21/h4-12,22,24,28H,3,13-19H2,1-2H3/t24-/m0/s1.
What are the key properties of N-ethyl-N-[1-[(3S)-3-hydroxy-3-phenylpropyl]piperidin-4-yl]-2-(4-methylsulfonylphenyl)acetamide?
N-ethyl-N-[1-[(3S)-3-hydroxy-3-phenylpropyl]piperidin-4-yl]-2-(4-methylsulfonylphenyl)acetamide has a molecular weight of 458.62 g/mol, XLogP of 3.07, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[1-[(3S)-3-hydroxy-3-phenylpropyl]piperidin-4-yl]-2-(4-methylsulfonylphenyl)acetamide is sourced from PubChem (CID 58822448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).