(3S)-1-ethylsulfonyl-N-[2-(3-methoxypropylcarbamoyl)phenyl]piperidine-3-carboxamide

C19H29N3O5S — CID 125042744

IUPAC(3S)-1-ethylsulfonyl-N-[2-(3-methoxypropylcarbamoyl)phenyl]piperidine-3-carboxamide
SMILESCCS(=O)(=O)N1CCC[C@H](C(=O)Nc2ccccc2C(=O)NCCCOC)C1
InChIInChI=1S/C19H29N3O5S/c1-3-28(25,26)22-12-6-8-15(14-22)18(23)21-17-10-5-4-9-16(17)19(24)20-11-7-13-27-2/h4-5,9-10,15H,3,6-8,11-14H2,1-2H3,(H,20,24)(H,21,23)/t15-/m0/s1
InChIKeyJABCIXQTFDDPRZ-HNNXBMFYSA-N
MW411.52 g/mol
LogP1.45
Rot. Bonds9

About (3S)-1-ethylsulfonyl-N-[2-(3-methoxypropylcarbamoyl)phenyl]piperidine-3-carboxamide

(3S)-1-ethylsulfonyl-N-[2-(3-methoxypropylcarbamoyl)phenyl]piperidine-3-carboxamide (PubChem CID 125042744) has the molecular formula C19H29N3O5S and a molecular weight of 411.52 g/mol. Its IUPAC name is (3S)-1-ethylsulfonyl-N-[2-(3-methoxypropylcarbamoyl)phenyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-ethylsulfonyl-N-[2-(3-methoxypropylcarbamoyl)phenyl]piperidine-3-carboxamide
PubChem CID125042744
Molecular FormulaC19H29N3O5S
Molecular Weight411.52 g/mol
Exact Mass411.18
IUPAC Name(3S)-1-ethylsulfonyl-N-[2-(3-methoxypropylcarbamoyl)phenyl]piperidine-3-carboxamide
SMILESCCS(=O)(=O)N1CCC[C@H](C(=O)Nc2ccccc2C(=O)NCCCOC)C1
InChIInChI=1S/C19H29N3O5S/c1-3-28(25,26)22-12-6-8-15(14-22)18(23)21-17-10-5-4-9-16(17)19(24)20-11-7-13-27-2/h4-5,9-10,15H,3,6-8,11-14H2,1-2H3,(H,20,24)(H,21,23)/t15-/m0/s1
InChIKeyJABCIXQTFDDPRZ-HNNXBMFYSA-N
XLogP1.45
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.52
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-ethylsulfonyl-N-[2-(2-methoxyethylcarbamoyl)phenyl]piperidine-3-carboxamide
CID 132660688
N-[2-(2-methoxyethylcarbamoyl)phenyl]-1-methylsulfonylpiperidine-3-carboxamide
CID 132657722
(3S)-N-[2-(2-methoxyethylcarbamoyl)phenyl]-1-methylpiperidine-3-carboxamide
CID 99970188
N-[2-(3-methoxypropylcarbamoyl)phenyl]-1-[(4-methylphenyl)methylsulfonyl]piperidine-4-carboxamide
CID 92642478
N-[2-(butylcarbamoyl)phenyl]-1-methylpiperidine-3-carboxamide
CID 132650711
1-ethylsulfonyl-N-[2-(1-phenylethylcarbamoyl)phenyl]piperidine-3-carboxamide
CID 132672917
1-ethylsulfonyl-N-(2-methylphenyl)piperidine-3-carboxamide
CID 6472618
(3R)-1-(5-methylthiophen-2-yl)sulfonyl-N-[2-(propylcarbamoyl)phenyl]piperidine-3-carboxamide
CID 25492914
1-(2-methoxyethylsulfonyl)-N-(3-methoxypropyl)piperidine-3-carboxamide
CID 110335830
(3R)-N-(3-carbamoyl-2-methylphenyl)-1-ethylsulfonylpiperidine-3-carboxamide
CID 95875581
1-(dimethylsulfamoyl)-N-[2-(2-methylpropylcarbamoyl)phenyl]piperidine-3-carboxamide
CID 132984866
(3S)-N-[2-[[(2S)-butan-2-yl]carbamoyl]phenyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 28636107

Frequently Asked Questions

What is the IUPAC name of (3S)-1-ethylsulfonyl-N-[2-(3-methoxypropylcarbamoyl)phenyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-ethylsulfonyl-N-[2-(3-methoxypropylcarbamoyl)phenyl]piperidine-3-carboxamide (CID 125042744) is (3S)-1-ethylsulfonyl-N-[2-(3-methoxypropylcarbamoyl)phenyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-ethylsulfonyl-N-[2-(3-methoxypropylcarbamoyl)phenyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-ethylsulfonyl-N-[2-(3-methoxypropylcarbamoyl)phenyl]piperidine-3-carboxamide is CCS(=O)(=O)N1CCC[C@H](C(=O)Nc2ccccc2C(=O)NCCCOC)C1.
What is the InChIKey of (3S)-1-ethylsulfonyl-N-[2-(3-methoxypropylcarbamoyl)phenyl]piperidine-3-carboxamide?
The InChIKey is JABCIXQTFDDPRZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H29N3O5S/c1-3-28(25,26)22-12-6-8-15(14-22)18(23)21-17-10-5-4-9-16(17)19(24)20-11-7-13-27-2/h4-5,9-10,15H,3,6-8,11-14H2,1-2H3,(H,20,24)(H,21,23)/t15-/m0/s1.
What are the key properties of (3S)-1-ethylsulfonyl-N-[2-(3-methoxypropylcarbamoyl)phenyl]piperidine-3-carboxamide?
(3S)-1-ethylsulfonyl-N-[2-(3-methoxypropylcarbamoyl)phenyl]piperidine-3-carboxamide has a molecular weight of 411.52 g/mol, XLogP of 1.45, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-ethylsulfonyl-N-[2-(3-methoxypropylcarbamoyl)phenyl]piperidine-3-carboxamide is sourced from PubChem (CID 125042744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).