1-(4-methylsulfanylphenyl)sulfonyl-N-(3-morpholin-4-ylpropyl)piperidine-4-carboxamide

C20H31N3O4S2 — CID 6499003

IUPAC1-(4-methylsulfanylphenyl)sulfonyl-N-(3-morpholin-4-ylpropyl)piperidine-4-carboxamide
SMILESCSc1ccc(S(=O)(=O)N2CCC(C(=O)NCCCN3CCOCC3)CC2)cc1
InChIInChI=1S/C20H31N3O4S2/c1-28-18-3-5-19(6-4-18)29(25,26)23-11-7-17(8-12-23)20(24)21-9-2-10-22-13-15-27-16-14-22/h3-6,17H,2,7-16H2,1H3,(H,21,24)
InChIKeyAQELIBDQZOPTDG-UHFFFAOYSA-N
MW441.62 g/mol
LogP1.65
Rot. Bonds8

About 1-(4-methylsulfanylphenyl)sulfonyl-N-(3-morpholin-4-ylpropyl)piperidine-4-carboxamide

1-(4-methylsulfanylphenyl)sulfonyl-N-(3-morpholin-4-ylpropyl)piperidine-4-carboxamide (PubChem CID 6499003) has the molecular formula C20H31N3O4S2 and a molecular weight of 441.62 g/mol. Its IUPAC name is 1-(4-methylsulfanylphenyl)sulfonyl-N-(3-morpholin-4-ylpropyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(4-methylsulfanylphenyl)sulfonyl-N-(3-morpholin-4-ylpropyl)piperidine-4-carboxamide
PubChem CID6499003
Molecular FormulaC20H31N3O4S2
Molecular Weight441.62 g/mol
Exact Mass441.18
IUPAC Name1-(4-methylsulfanylphenyl)sulfonyl-N-(3-morpholin-4-ylpropyl)piperidine-4-carboxamide
SMILESCSc1ccc(S(=O)(=O)N2CCC(C(=O)NCCCN3CCOCC3)CC2)cc1
InChIInChI=1S/C20H31N3O4S2/c1-28-18-3-5-19(6-4-18)29(25,26)23-11-7-17(8-12-23)20(24)21-9-2-10-22-13-15-27-16-14-22/h3-6,17H,2,7-16H2,1H3,(H,21,24)
InChIKeyAQELIBDQZOPTDG-UHFFFAOYSA-N
XLogP1.65
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.62
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N,N-diethyl-4-[(3R)-3-(morpholine-4-carbonyl)piperidin-1-yl]sulfonylbenzenesulfonamide
CID 92463235
1-Benzenesulfonyl-piperidine-4-carboxylic acid ([1,4]dioxan-2-ylmethyl)-amide
CID 645869
Morpholino[1-(phenylsulfonyl)-4-piperidinyl]methanone
CID 802533
1-{[4-(methylsulfanyl)phenyl]sulfonyl}-N-(tetrahydrofuran-2-ylmethyl)piperidine-4-carboxamide
CID 6473156
(4-Ethylpiperazin-1-yl)(1-{[4-(methylsulfanyl)phenyl]sulfonyl}piperidin-4-yl)methanone
CID 6498885
N-{2-[4-(Methylsulfanyl)phenyl]ethyl}-1-(morpholine-4-sulfonyl)piperidine-3-carboxamide
CID 22552795
N-cyclopropyl-1-{[4-(methylsulfanyl)phenyl]sulfonyl}piperidine-4-carboxamide
CID 6498937
1-(4-methylsulfanylphenyl)sulfonyl-N-(2-morpholin-4-ylethyl)piperidine-4-carboxamide
CID 6472594
1-(benzenesulfonyl)-N-(3-morpholin-4-ylpropyl)piperidine-4-carboxamide
CID 24978692
1-(4-methylphenyl)sulfonyl-N-(3-morpholin-4-ylpropyl)piperidine-4-carboxamide
CID 24980025
N-(3-morpholin-4-ylpropyl)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide
CID 25102338
[1-(4-Fluorophenyl)sulfonylpiperidin-4-yl]-morpholin-4-ylmethanone
CID 1327341

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylsulfanylphenyl)sulfonyl-N-(3-morpholin-4-ylpropyl)piperidine-4-carboxamide?
The IUPAC name of 1-(4-methylsulfanylphenyl)sulfonyl-N-(3-morpholin-4-ylpropyl)piperidine-4-carboxamide (CID 6499003) is 1-(4-methylsulfanylphenyl)sulfonyl-N-(3-morpholin-4-ylpropyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-(4-methylsulfanylphenyl)sulfonyl-N-(3-morpholin-4-ylpropyl)piperidine-4-carboxamide?
The canonical SMILES for 1-(4-methylsulfanylphenyl)sulfonyl-N-(3-morpholin-4-ylpropyl)piperidine-4-carboxamide is CSc1ccc(S(=O)(=O)N2CCC(C(=O)NCCCN3CCOCC3)CC2)cc1.
What is the InChIKey of 1-(4-methylsulfanylphenyl)sulfonyl-N-(3-morpholin-4-ylpropyl)piperidine-4-carboxamide?
The InChIKey is AQELIBDQZOPTDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O4S2/c1-28-18-3-5-19(6-4-18)29(25,26)23-11-7-17(8-12-23)20(24)21-9-2-10-22-13-15-27-16-14-22/h3-6,17H,2,7-16H2,1H3,(H,21,24).
What are the key properties of 1-(4-methylsulfanylphenyl)sulfonyl-N-(3-morpholin-4-ylpropyl)piperidine-4-carboxamide?
1-(4-methylsulfanylphenyl)sulfonyl-N-(3-morpholin-4-ylpropyl)piperidine-4-carboxamide has a molecular weight of 441.62 g/mol, XLogP of 1.65, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylsulfanylphenyl)sulfonyl-N-(3-morpholin-4-ylpropyl)piperidine-4-carboxamide is sourced from PubChem (CID 6499003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).