5-[1-[(3-fluorophenyl)methylsulfonyl]piperidine-4-carbonyl]-1,5-diazacycloundecan-2-one

C22H32FN3O4S — CID 110201739

IUPAC5-[1-[(3-fluorophenyl)methylsulfonyl]piperidine-4-carbonyl]-1,5-diazacycloundecan-2-one
SMILESO=C1CCN(C(=O)C2CCN(S(=O)(=O)Cc3cccc(F)c3)CC2)CCCCCCN1
InChIInChI=1S/C22H32FN3O4S/c23-20-7-5-6-18(16-20)17-31(29,30)26-14-8-19(9-15-26)22(28)25-12-4-2-1-3-11-24-21(27)10-13-25/h5-7,16,19H,1-4,8-15,17H2,(H,24,27)
InChIKeyMTHAELHHVVDXPL-UHFFFAOYSA-N
MW453.58 g/mol
LogP2.28
Rot. Bonds4

About 5-[1-[(3-fluorophenyl)methylsulfonyl]piperidine-4-carbonyl]-1,5-diazacycloundecan-2-one

5-[1-[(3-fluorophenyl)methylsulfonyl]piperidine-4-carbonyl]-1,5-diazacycloundecan-2-one (PubChem CID 110201739) has the molecular formula C22H32FN3O4S and a molecular weight of 453.58 g/mol. Its IUPAC name is 5-[1-[(3-fluorophenyl)methylsulfonyl]piperidine-4-carbonyl]-1,5-diazacycloundecan-2-one.

Molecular Properties

Compound Name5-[1-[(3-fluorophenyl)methylsulfonyl]piperidine-4-carbonyl]-1,5-diazacycloundecan-2-one
PubChem CID110201739
Molecular FormulaC22H32FN3O4S
Molecular Weight453.58 g/mol
Exact Mass453.21
IUPAC Name5-[1-[(3-fluorophenyl)methylsulfonyl]piperidine-4-carbonyl]-1,5-diazacycloundecan-2-one
SMILESO=C1CCN(C(=O)C2CCN(S(=O)(=O)Cc3cccc(F)c3)CC2)CCCCCCN1
InChIInChI=1S/C22H32FN3O4S/c23-20-7-5-6-18(16-20)17-31(29,30)26-14-8-19(9-15-26)22(28)25-12-4-2-1-3-11-24-21(27)10-13-25/h5-7,16,19H,1-4,8-15,17H2,(H,24,27)
InChIKeyMTHAELHHVVDXPL-UHFFFAOYSA-N
XLogP2.28
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.58
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-methylphenyl)sulfonyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-4-carboxamide
CID 2450240
N-(2-phenylethyl)-1-(propylsulfonyl)piperidine-3-carboxamide
CID 4057576
N-(4-fluorobenzyl)-1-(methylsulfonyl)piperidine-4-carboxamide
CID 5123394
1-(butylsulfonyl)-N-(2-phenylethyl)-3-piperidinecarboxamide
CID 6473196
N-{3-[benzyl(isopropyl)amino]propyl}-1-(propylsulfonyl)piperidine-3-carboxamide
CID 3236804
1-(ethylsulfonyl)-N-(4-fluorobenzyl)piperidine-4-carboxamide
CID 3237090
N-[2-(4-benzylpiperidin-1-yl)ethyl]-1-(propylsulfonyl)piperidine-3-carboxamide
CID 3237443
N-(3-azepan-1-ylpropyl)-1-[(4-methylphenyl)sulfonyl]piperidine-4-carboxamide
CID 3238098
N-[3-(4-benzylpiperidin-1-yl)propyl]-1-(methylsulfonyl)piperidine-3-carboxamide
CID 3240019
N-{3-[benzyl(methyl)amino]propyl}-1-(propylsulfonyl)piperidine-3-carboxamide
CID 3240860
N-{2-[benzyl(isopropyl)amino]ethyl}-1-(propylsulfonyl)piperidine-3-carboxamide
CID 3241559
1-(Benzylsulfonyl)-3-(1-piperidinylcarbonyl)piperidine
CID 3242176

Frequently Asked Questions

What is the IUPAC name of 5-[1-[(3-fluorophenyl)methylsulfonyl]piperidine-4-carbonyl]-1,5-diazacycloundecan-2-one?
The IUPAC name of 5-[1-[(3-fluorophenyl)methylsulfonyl]piperidine-4-carbonyl]-1,5-diazacycloundecan-2-one (CID 110201739) is 5-[1-[(3-fluorophenyl)methylsulfonyl]piperidine-4-carbonyl]-1,5-diazacycloundecan-2-one.
What is the SMILES notation for 5-[1-[(3-fluorophenyl)methylsulfonyl]piperidine-4-carbonyl]-1,5-diazacycloundecan-2-one?
The canonical SMILES for 5-[1-[(3-fluorophenyl)methylsulfonyl]piperidine-4-carbonyl]-1,5-diazacycloundecan-2-one is O=C1CCN(C(=O)C2CCN(S(=O)(=O)Cc3cccc(F)c3)CC2)CCCCCCN1.
What is the InChIKey of 5-[1-[(3-fluorophenyl)methylsulfonyl]piperidine-4-carbonyl]-1,5-diazacycloundecan-2-one?
The InChIKey is MTHAELHHVVDXPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32FN3O4S/c23-20-7-5-6-18(16-20)17-31(29,30)26-14-8-19(9-15-26)22(28)25-12-4-2-1-3-11-24-21(27)10-13-25/h5-7,16,19H,1-4,8-15,17H2,(H,24,27).
What are the key properties of 5-[1-[(3-fluorophenyl)methylsulfonyl]piperidine-4-carbonyl]-1,5-diazacycloundecan-2-one?
5-[1-[(3-fluorophenyl)methylsulfonyl]piperidine-4-carbonyl]-1,5-diazacycloundecan-2-one has a molecular weight of 453.58 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[(3-fluorophenyl)methylsulfonyl]piperidine-4-carbonyl]-1,5-diazacycloundecan-2-one is sourced from PubChem (CID 110201739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).