(2S)-1-benzylsulfonyl-N-(3-phenylpropyl)piperidine-2-carboxamide

C22H28N2O3S — CID 101173677

IUPAC(2S)-1-benzylsulfonyl-N-(3-phenylpropyl)piperidine-2-carboxamide
SMILESO=C(NCCCc1ccccc1)[C@@H]1CCCCN1S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C22H28N2O3S/c25-22(23-16-9-14-19-10-3-1-4-11-19)21-15-7-8-17-24(21)28(26,27)18-20-12-5-2-6-13-20/h1-6,10-13,21H,7-9,14-18H2,(H,23,25)/t21-/m0/s1
InChIKeyDZENBVRGYXXQPW-NRFANRHFSA-N
MW400.54 g/mol
LogP3.12
Rot. Bonds8

About (2S)-1-benzylsulfonyl-N-(3-phenylpropyl)piperidine-2-carboxamide

(2S)-1-benzylsulfonyl-N-(3-phenylpropyl)piperidine-2-carboxamide (PubChem CID 101173677) has the molecular formula C22H28N2O3S and a molecular weight of 400.54 g/mol. Its IUPAC name is (2S)-1-benzylsulfonyl-N-(3-phenylpropyl)piperidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-benzylsulfonyl-N-(3-phenylpropyl)piperidine-2-carboxamide
PubChem CID101173677
Molecular FormulaC22H28N2O3S
Molecular Weight400.54 g/mol
Exact Mass400.18
IUPAC Name(2S)-1-benzylsulfonyl-N-(3-phenylpropyl)piperidine-2-carboxamide
SMILESO=C(NCCCc1ccccc1)[C@@H]1CCCCN1S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C22H28N2O3S/c25-22(23-16-9-14-19-10-3-1-4-11-19)21-15-7-8-17-24(21)28(26,27)18-20-12-5-2-6-13-20/h1-6,10-13,21H,7-9,14-18H2,(H,23,25)/t21-/m0/s1
InChIKeyDZENBVRGYXXQPW-NRFANRHFSA-N
XLogP3.12
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.54
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-(4-chlorophenyl)sulfonyl-N-(3-phenylpropyl)pyrrolidine-2-carboxamide
CID 8795067
(2S)-1-naphthalen-2-ylsulfonyl-N-(3-phenylpropyl)pyrrolidine-2-carboxamide
CID 8779741
(2R)-1-methylsulfonyl-N-(2-phenylethyl)pyrrolidine-2-carboxamide
CID 39855260
1-[(4-fluorophenyl)methylsulfonyl]-N-(3-phenylpropyl)piperidine-4-carboxamide
CID 30391483
(2S)-1-benzylsulfonylpyrrolidine-2-carboxylic acid
CID 10199278
benzyl (2S)-2-(4-phenylbutylcarbamoyl)piperidine-1-carboxylate
CID 59893762
[2-oxo-2-[(2S)-2-(3-phenylpropylcarbamoyl)piperidin-1-yl]ethyl]sulfanylmethylphosphonic acid
CID 11189178
1-[(3-aminophenyl)methylsulfonyl]-N-methylpiperidine-2-carboxamide
CID 61112035
1-[(2-chlorophenyl)methylsulfonyl]-N-(3-phenylpropyl)piperidine-4-carboxamide
CID 28637020
1-(benzenesulfonyl)-N-benzylpiperidine-2-carboxamide
CID 4320284
1-(benzenesulfonyl)-N-[3-(dimethylamino)propyl]piperidine-2-carboxamide
CID 78781172
1-(4-bromophenyl)sulfonyl-N-(2-phenylethyl)pyrrolidine-2-carboxamide
CID 24654361

Frequently Asked Questions

What is the IUPAC name of (2S)-1-benzylsulfonyl-N-(3-phenylpropyl)piperidine-2-carboxamide?
The IUPAC name of (2S)-1-benzylsulfonyl-N-(3-phenylpropyl)piperidine-2-carboxamide (CID 101173677) is (2S)-1-benzylsulfonyl-N-(3-phenylpropyl)piperidine-2-carboxamide.
What is the SMILES notation for (2S)-1-benzylsulfonyl-N-(3-phenylpropyl)piperidine-2-carboxamide?
The canonical SMILES for (2S)-1-benzylsulfonyl-N-(3-phenylpropyl)piperidine-2-carboxamide is O=C(NCCCc1ccccc1)[C@@H]1CCCCN1S(=O)(=O)Cc1ccccc1.
What is the InChIKey of (2S)-1-benzylsulfonyl-N-(3-phenylpropyl)piperidine-2-carboxamide?
The InChIKey is DZENBVRGYXXQPW-NRFANRHFSA-N. The full InChI is InChI=1S/C22H28N2O3S/c25-22(23-16-9-14-19-10-3-1-4-11-19)21-15-7-8-17-24(21)28(26,27)18-20-12-5-2-6-13-20/h1-6,10-13,21H,7-9,14-18H2,(H,23,25)/t21-/m0/s1.
What are the key properties of (2S)-1-benzylsulfonyl-N-(3-phenylpropyl)piperidine-2-carboxamide?
(2S)-1-benzylsulfonyl-N-(3-phenylpropyl)piperidine-2-carboxamide has a molecular weight of 400.54 g/mol, XLogP of 3.12, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-benzylsulfonyl-N-(3-phenylpropyl)piperidine-2-carboxamide is sourced from PubChem (CID 101173677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).