(2S)-N-cyclooctyl-4-ethylsulfonyl-1-(3-fluorophenyl)-2-methyl-6-oxopiperazine-2-carboxamide

C22H32FN3O4S — CID 92689339

IUPAC(2S)-N-cyclooctyl-4-ethylsulfonyl-1-(3-fluorophenyl)-2-methyl-6-oxopiperazine-2-carboxamide
SMILESCCS(=O)(=O)N1CC(=O)N(c2cccc(F)c2)[C@](C)(C(=O)NC2CCCCCCC2)C1
InChIInChI=1S/C22H32FN3O4S/c1-3-31(29,30)25-15-20(27)26(19-13-9-10-17(23)14-19)22(2,16-25)21(28)24-18-11-7-5-4-6-8-12-18/h9-10,13-14,18H,3-8,11-12,15-16H2,1-2H3,(H,24,28)/t22-/m0/s1
InChIKeyOEIQSMVLQQRZHW-QFIPXVFZSA-N
MW453.58 g/mol
LogP2.81
Rot. Bonds5

About (2S)-N-cyclooctyl-4-ethylsulfonyl-1-(3-fluorophenyl)-2-methyl-6-oxopiperazine-2-carboxamide

(2S)-N-cyclooctyl-4-ethylsulfonyl-1-(3-fluorophenyl)-2-methyl-6-oxopiperazine-2-carboxamide (PubChem CID 92689339) has the molecular formula C22H32FN3O4S and a molecular weight of 453.58 g/mol. Its IUPAC name is (2S)-N-cyclooctyl-4-ethylsulfonyl-1-(3-fluorophenyl)-2-methyl-6-oxopiperazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-cyclooctyl-4-ethylsulfonyl-1-(3-fluorophenyl)-2-methyl-6-oxopiperazine-2-carboxamide
PubChem CID92689339
Molecular FormulaC22H32FN3O4S
Molecular Weight453.58 g/mol
Exact Mass453.21
IUPAC Name(2S)-N-cyclooctyl-4-ethylsulfonyl-1-(3-fluorophenyl)-2-methyl-6-oxopiperazine-2-carboxamide
SMILESCCS(=O)(=O)N1CC(=O)N(c2cccc(F)c2)[C@](C)(C(=O)NC2CCCCCCC2)C1
InChIInChI=1S/C22H32FN3O4S/c1-3-31(29,30)25-15-20(27)26(19-13-9-10-17(23)14-19)22(2,16-25)21(28)24-18-11-7-5-4-6-8-12-18/h9-10,13-14,18H,3-8,11-12,15-16H2,1-2H3,(H,24,28)/t22-/m0/s1
InChIKeyOEIQSMVLQQRZHW-QFIPXVFZSA-N
XLogP2.81
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.58
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-cycloheptyl-4-ethylsulfonyl-1-(3-fluoro-4-methylphenyl)-2-methyl-6-oxopiperazine-2-carboxamide
CID 20886531
N-cycloheptyl-1-(4-ethylphenyl)-4-ethylsulfonyl-2-methyl-6-oxopiperazine-2-carboxamide
CID 46275632
(2R)-N-cyclohexyl-1-(4-fluorophenyl)-2-methyl-6-oxo-4-propylsulfonylpiperazine-2-carboxamide
CID 92705690
(2R)-N-cyclohexyl-1-(4-fluoro-2-methylphenyl)-2-methyl-6-oxo-4-propylsulfonylpiperazine-2-carboxamide
CID 92705694
N-cyclooctyl-1-(4-fluorophenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 20909285
N-cycloheptyl-1-(4-fluorophenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 20909256
N-cycloheptyl-1-(3-methoxyphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 46275608
(2S)-N-cyclopentyl-1-(3,4-dimethylphenyl)-2-methyl-6-oxo-4-propylsulfonylpiperazine-2-carboxamide
CID 92742415
(2R)-N-cyclopentyl-1-(2,3-dimethylphenyl)-4-ethylsulfonyl-2-methyl-6-oxopiperazine-2-carboxamide
CID 92705670
(2R)-1-(4-chlorophenyl)-N-cyclohexyl-2-methyl-6-oxo-4-propylsulfonylpiperazine-2-carboxamide
CID 92705680
(2S)-N-cyclopentyl-1-(3-methoxyphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 92742270
(2S)-N-cyclohexyl-1-(4-methoxyphenyl)-2-methyl-6-oxo-4-propylsulfonylpiperazine-2-carboxamide
CID 92742423

Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclooctyl-4-ethylsulfonyl-1-(3-fluorophenyl)-2-methyl-6-oxopiperazine-2-carboxamide?
The IUPAC name of (2S)-N-cyclooctyl-4-ethylsulfonyl-1-(3-fluorophenyl)-2-methyl-6-oxopiperazine-2-carboxamide (CID 92689339) is (2S)-N-cyclooctyl-4-ethylsulfonyl-1-(3-fluorophenyl)-2-methyl-6-oxopiperazine-2-carboxamide.
What is the SMILES notation for (2S)-N-cyclooctyl-4-ethylsulfonyl-1-(3-fluorophenyl)-2-methyl-6-oxopiperazine-2-carboxamide?
The canonical SMILES for (2S)-N-cyclooctyl-4-ethylsulfonyl-1-(3-fluorophenyl)-2-methyl-6-oxopiperazine-2-carboxamide is CCS(=O)(=O)N1CC(=O)N(c2cccc(F)c2)[C@](C)(C(=O)NC2CCCCCCC2)C1.
What is the InChIKey of (2S)-N-cyclooctyl-4-ethylsulfonyl-1-(3-fluorophenyl)-2-methyl-6-oxopiperazine-2-carboxamide?
The InChIKey is OEIQSMVLQQRZHW-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H32FN3O4S/c1-3-31(29,30)25-15-20(27)26(19-13-9-10-17(23)14-19)22(2,16-25)21(28)24-18-11-7-5-4-6-8-12-18/h9-10,13-14,18H,3-8,11-12,15-16H2,1-2H3,(H,24,28)/t22-/m0/s1.
What are the key properties of (2S)-N-cyclooctyl-4-ethylsulfonyl-1-(3-fluorophenyl)-2-methyl-6-oxopiperazine-2-carboxamide?
(2S)-N-cyclooctyl-4-ethylsulfonyl-1-(3-fluorophenyl)-2-methyl-6-oxopiperazine-2-carboxamide has a molecular weight of 453.58 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-cyclooctyl-4-ethylsulfonyl-1-(3-fluorophenyl)-2-methyl-6-oxopiperazine-2-carboxamide is sourced from PubChem (CID 92689339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).