(3S)-N-[3-(2-ethoxyphenyl)propyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide

C26H36N2O4S — CID 94019320

IUPAC(3S)-N-[3-(2-ethoxyphenyl)propyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
SMILESCCOc1ccccc1CCCNC(=O)[C@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1
InChIInChI=1S/C26H36N2O4S/c1-2-32-25-17-7-6-14-23(25)15-8-18-27-26(29)24-16-9-19-28(21-24)33(30,31)20-10-13-22-11-4-3-5-12-22/h3-7,11-12,14,17,24H,2,8-10,13,15-16,18-21H2,1H3,(H,27,29)/t24-/m0/s1
InChIKeyIZLXTOGCALNMHG-DEOSSOPVSA-N
MW472.65 g/mol
LogP3.81
Rot. Bonds12

About (3S)-N-[3-(2-ethoxyphenyl)propyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide

(3S)-N-[3-(2-ethoxyphenyl)propyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide (PubChem CID 94019320) has the molecular formula C26H36N2O4S and a molecular weight of 472.65 g/mol. Its IUPAC name is (3S)-N-[3-(2-ethoxyphenyl)propyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[3-(2-ethoxyphenyl)propyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
PubChem CID94019320
Molecular FormulaC26H36N2O4S
Molecular Weight472.65 g/mol
Exact Mass472.24
IUPAC Name(3S)-N-[3-(2-ethoxyphenyl)propyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
SMILESCCOc1ccccc1CCCNC(=O)[C@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1
InChIInChI=1S/C26H36N2O4S/c1-2-32-25-17-7-6-14-23(25)15-8-18-27-26(29)24-16-9-19-28(21-24)33(30,31)20-10-13-22-11-4-3-5-12-22/h3-7,11-12,14,17,24H,2,8-10,13,15-16,18-21H2,1H3,(H,27,29)/t24-/m0/s1
InChIKeyIZLXTOGCALNMHG-DEOSSOPVSA-N
XLogP3.81
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.65
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R)-1-(benzenesulfonyl)-N-[3-(2-ethoxyphenyl)propyl]piperidine-3-carboxamide
CID 100659406
(3S)-N-butyl-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 30382241
(3R)-N-[3-(4-fluorophenyl)propyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 28632952
(3R)-N-[3-(4-methylphenyl)propyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 30394720
N-(2-phenylethyl)-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 43876653
(3R)-N-[3-(2-ethoxyphenyl)propyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 100669289
N-[2-(2-chlorophenoxy)ethyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 133239657
(3S)-1-(3-phenylpropylsulfonyl)-N-[3-(4-propan-2-yloxyphenyl)propyl]piperidine-3-carboxamide
CID 92646552
(3S)-N-(3-morpholin-4-ylpropyl)-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 92677076
(3S)-N-[3-(2-chlorophenyl)propyl]-1-ethylsulfonylpiperidine-3-carboxamide
CID 95119030
(3R)-N-[(1R)-1-(3,4-diethoxyphenyl)ethyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 92684371
3-N-[3-(2-ethoxyphenyl)propyl]-1-N,1-N-dimethylpiperidine-1,3-dicarboxamide
CID 74240152

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[3-(2-ethoxyphenyl)propyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide?
The IUPAC name of (3S)-N-[3-(2-ethoxyphenyl)propyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide (CID 94019320) is (3S)-N-[3-(2-ethoxyphenyl)propyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[3-(2-ethoxyphenyl)propyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide?
The canonical SMILES for (3S)-N-[3-(2-ethoxyphenyl)propyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide is CCOc1ccccc1CCCNC(=O)[C@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1.
What is the InChIKey of (3S)-N-[3-(2-ethoxyphenyl)propyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide?
The InChIKey is IZLXTOGCALNMHG-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H36N2O4S/c1-2-32-25-17-7-6-14-23(25)15-8-18-27-26(29)24-16-9-19-28(21-24)33(30,31)20-10-13-22-11-4-3-5-12-22/h3-7,11-12,14,17,24H,2,8-10,13,15-16,18-21H2,1H3,(H,27,29)/t24-/m0/s1.
What are the key properties of (3S)-N-[3-(2-ethoxyphenyl)propyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide?
(3S)-N-[3-(2-ethoxyphenyl)propyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide has a molecular weight of 472.65 g/mol, XLogP of 3.81, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[3-(2-ethoxyphenyl)propyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide is sourced from PubChem (CID 94019320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).