N-cyclooctyl-1-(4-fluorophenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide

C21H30FN3O4S — CID 20909285

IUPACN-cyclooctyl-1-(4-fluorophenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
SMILESCC1(C(=O)NC2CCCCCCC2)CN(S(C)(=O)=O)CC(=O)N1c1ccc(F)cc1
InChIInChI=1S/C21H30FN3O4S/c1-21(20(27)23-17-8-6-4-3-5-7-9-17)15-24(30(2,28)29)14-19(26)25(21)18-12-10-16(22)11-13-18/h10-13,17H,3-9,14-15H2,1-2H3,(H,23,27)
InChIKeyWZMXMAPFWMSRSB-UHFFFAOYSA-N
MW439.55 g/mol
LogP2.42
Rot. Bonds4

About N-cyclooctyl-1-(4-fluorophenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide

N-cyclooctyl-1-(4-fluorophenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide (PubChem CID 20909285) has the molecular formula C21H30FN3O4S and a molecular weight of 439.55 g/mol. Its IUPAC name is N-cyclooctyl-1-(4-fluorophenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide.

Molecular Properties

Compound NameN-cyclooctyl-1-(4-fluorophenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
PubChem CID20909285
Molecular FormulaC21H30FN3O4S
Molecular Weight439.55 g/mol
Exact Mass439.19
IUPAC NameN-cyclooctyl-1-(4-fluorophenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
SMILESCC1(C(=O)NC2CCCCCCC2)CN(S(C)(=O)=O)CC(=O)N1c1ccc(F)cc1
InChIInChI=1S/C21H30FN3O4S/c1-21(20(27)23-17-8-6-4-3-5-7-9-17)15-24(30(2,28)29)14-19(26)25(21)18-12-10-16(22)11-13-18/h10-13,17H,3-9,14-15H2,1-2H3,(H,23,27)
InChIKeyWZMXMAPFWMSRSB-UHFFFAOYSA-N
XLogP2.42
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.55
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-cycloheptyl-1-(4-fluorophenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 20909256
(2R)-N-cyclohexyl-1-(4-fluorophenyl)-2-methyl-6-oxo-4-propylsulfonylpiperazine-2-carboxamide
CID 92705690
(2R)-1-(4-acetamidophenyl)-N-cycloheptyl-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 92722106
(2S)-N-cyclopentyl-1-(4-methoxyphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 92742272
(2S)-N-cyclooctyl-1-(3,4-dimethylphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 92705620
N-cyclohexyl-1-(4-fluoro-2-methylphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 46275605
(2S)-N-cyclooctyl-1-[(4-fluorophenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 92705624
N-cyclooctyl-1-(3,4-dimethoxyphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 20909268
(2R)-1-(4-bromo-3-methylphenyl)-N-cyclohexyl-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 92742373
(2R)-1-(3-chloro-4-methylphenyl)-N-cyclopentyl-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 92742313
N-cycloheptyl-1-(4-ethylphenyl)-4-ethylsulfonyl-2-methyl-6-oxopiperazine-2-carboxamide
CID 46275632
(2S)-N-cycloheptyl-2-methyl-1-(4-methylphenyl)-4-(4-methylphenyl)sulfonyl-6-oxopiperazine-2-carboxamide
CID 92705822

Frequently Asked Questions

What is the IUPAC name of N-cyclooctyl-1-(4-fluorophenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide?
The IUPAC name of N-cyclooctyl-1-(4-fluorophenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide (CID 20909285) is N-cyclooctyl-1-(4-fluorophenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide.
What is the SMILES notation for N-cyclooctyl-1-(4-fluorophenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide?
The canonical SMILES for N-cyclooctyl-1-(4-fluorophenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide is CC1(C(=O)NC2CCCCCCC2)CN(S(C)(=O)=O)CC(=O)N1c1ccc(F)cc1.
What is the InChIKey of N-cyclooctyl-1-(4-fluorophenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide?
The InChIKey is WZMXMAPFWMSRSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30FN3O4S/c1-21(20(27)23-17-8-6-4-3-5-7-9-17)15-24(30(2,28)29)14-19(26)25(21)18-12-10-16(22)11-13-18/h10-13,17H,3-9,14-15H2,1-2H3,(H,23,27).
What are the key properties of N-cyclooctyl-1-(4-fluorophenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide?
N-cyclooctyl-1-(4-fluorophenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide has a molecular weight of 439.55 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclooctyl-1-(4-fluorophenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide is sourced from PubChem (CID 20909285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).