(3R)-1-ethylsulfonyl-N-[(1S)-1-(4-morpholin-4-ylphenyl)ethyl]piperidine-3-carboxamide

C20H31N3O4S — CID 95880424

IUPAC(3R)-1-ethylsulfonyl-N-[(1S)-1-(4-morpholin-4-ylphenyl)ethyl]piperidine-3-carboxamide
SMILESCCS(=O)(=O)N1CCC[C@@H](C(=O)N[C@@H](C)c2ccc(N3CCOCC3)cc2)C1
InChIInChI=1S/C20H31N3O4S/c1-3-28(25,26)23-10-4-5-18(15-23)20(24)21-16(2)17-6-8-19(9-7-17)22-11-13-27-14-12-22/h6-9,16,18H,3-5,10-15H2,1-2H3,(H,21,24)/t16-,18+/m0/s1
InChIKeyHYSVNWHRYPJHBM-FUHWJXTLSA-N
MW409.55 g/mol
LogP1.76
Rot. Bonds6

About (3R)-1-ethylsulfonyl-N-[(1S)-1-(4-morpholin-4-ylphenyl)ethyl]piperidine-3-carboxamide

(3R)-1-ethylsulfonyl-N-[(1S)-1-(4-morpholin-4-ylphenyl)ethyl]piperidine-3-carboxamide (PubChem CID 95880424) has the molecular formula C20H31N3O4S and a molecular weight of 409.55 g/mol. Its IUPAC name is (3R)-1-ethylsulfonyl-N-[(1S)-1-(4-morpholin-4-ylphenyl)ethyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-ethylsulfonyl-N-[(1S)-1-(4-morpholin-4-ylphenyl)ethyl]piperidine-3-carboxamide
PubChem CID95880424
Molecular FormulaC20H31N3O4S
Molecular Weight409.55 g/mol
Exact Mass409.20
IUPAC Name(3R)-1-ethylsulfonyl-N-[(1S)-1-(4-morpholin-4-ylphenyl)ethyl]piperidine-3-carboxamide
SMILESCCS(=O)(=O)N1CCC[C@@H](C(=O)N[C@@H](C)c2ccc(N3CCOCC3)cc2)C1
InChIInChI=1S/C20H31N3O4S/c1-3-28(25,26)23-10-4-5-18(15-23)20(24)21-16(2)17-6-8-19(9-7-17)22-11-13-27-14-12-22/h6-9,16,18H,3-5,10-15H2,1-2H3,(H,21,24)/t16-,18+/m0/s1
InChIKeyHYSVNWHRYPJHBM-FUHWJXTLSA-N
XLogP1.76
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.55
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

1-ethylsulfonyl-N-[1-(4-morpholin-4-ylphenyl)ethyl]piperidine-4-carboxamide
CID 48664133
(3S)-N-[(1S)-1-(4-ethylphenyl)ethyl]-1-ethylsulfonylpiperidine-3-carboxamide
CID 94782531
(3R)-1-methylsulfonyl-N-[(1S)-1-(4-pyrrolidin-1-ylphenyl)ethyl]piperidine-3-carboxamide
CID 95118836
N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]-1-ethylsulfonylpiperidine-3-carboxamide
CID 133185942
(3S)-N-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]-1-methylsulfonylpiperidine-3-carboxamide
CID 100822017
(3S)-1-(4-fluorophenyl)sulfonyl-N-[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]piperidine-3-carboxamide
CID 125074666
(3S)-1-(benzenesulfonyl)-N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]piperidine-3-carboxamide
CID 125071514
(3R)-1-methyl-N-[(1S)-1-(4-pyrrolidin-1-ylphenyl)ethyl]piperidine-3-carboxamide
CID 95706399
(3R)-N-[(1S)-1-(4-cyanophenyl)ethyl]-1-propylsulfonylpiperidine-3-carboxamide
CID 51956068
(3S)-N-[(1S)-1-(4-methylphenyl)ethyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 125073136
(3S)-1-methylsulfonyl-N-[(1R)-1-phenylethyl]piperidine-3-carboxamide
CID 7319798
(3R)-1-[(2,6-dichlorophenyl)methylsulfonyl]-N-[(1S)-1-(4-methylphenyl)ethyl]piperidine-3-carboxamide
CID 28635944

Frequently Asked Questions

What is the IUPAC name of (3R)-1-ethylsulfonyl-N-[(1S)-1-(4-morpholin-4-ylphenyl)ethyl]piperidine-3-carboxamide?
The IUPAC name of (3R)-1-ethylsulfonyl-N-[(1S)-1-(4-morpholin-4-ylphenyl)ethyl]piperidine-3-carboxamide (CID 95880424) is (3R)-1-ethylsulfonyl-N-[(1S)-1-(4-morpholin-4-ylphenyl)ethyl]piperidine-3-carboxamide.
What is the SMILES notation for (3R)-1-ethylsulfonyl-N-[(1S)-1-(4-morpholin-4-ylphenyl)ethyl]piperidine-3-carboxamide?
The canonical SMILES for (3R)-1-ethylsulfonyl-N-[(1S)-1-(4-morpholin-4-ylphenyl)ethyl]piperidine-3-carboxamide is CCS(=O)(=O)N1CCC[C@@H](C(=O)N[C@@H](C)c2ccc(N3CCOCC3)cc2)C1.
What is the InChIKey of (3R)-1-ethylsulfonyl-N-[(1S)-1-(4-morpholin-4-ylphenyl)ethyl]piperidine-3-carboxamide?
The InChIKey is HYSVNWHRYPJHBM-FUHWJXTLSA-N. The full InChI is InChI=1S/C20H31N3O4S/c1-3-28(25,26)23-10-4-5-18(15-23)20(24)21-16(2)17-6-8-19(9-7-17)22-11-13-27-14-12-22/h6-9,16,18H,3-5,10-15H2,1-2H3,(H,21,24)/t16-,18+/m0/s1.
What are the key properties of (3R)-1-ethylsulfonyl-N-[(1S)-1-(4-morpholin-4-ylphenyl)ethyl]piperidine-3-carboxamide?
(3R)-1-ethylsulfonyl-N-[(1S)-1-(4-morpholin-4-ylphenyl)ethyl]piperidine-3-carboxamide has a molecular weight of 409.55 g/mol, XLogP of 1.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-ethylsulfonyl-N-[(1S)-1-(4-morpholin-4-ylphenyl)ethyl]piperidine-3-carboxamide is sourced from PubChem (CID 95880424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).