N-cycloheptyl-4-ethylsulfonyl-1-(3-fluoro-4-methylphenyl)-2-methyl-6-oxopiperazine-2-carboxamide

C22H32FN3O4S — CID 20886531

IUPACN-cycloheptyl-4-ethylsulfonyl-1-(3-fluoro-4-methylphenyl)-2-methyl-6-oxopiperazine-2-carboxamide
SMILESCCS(=O)(=O)N1CC(=O)N(c2ccc(C)c(F)c2)C(C)(C(=O)NC2CCCCCC2)C1
InChIInChI=1S/C22H32FN3O4S/c1-4-31(29,30)25-14-20(27)26(18-12-11-16(2)19(23)13-18)22(3,15-25)21(28)24-17-9-7-5-6-8-10-17/h11-13,17H,4-10,14-15H2,1-3H3,(H,24,28)
InChIKeyYIGOWEADBGOCBD-UHFFFAOYSA-N
MW453.58 g/mol
LogP2.73
Rot. Bonds5

About N-cycloheptyl-4-ethylsulfonyl-1-(3-fluoro-4-methylphenyl)-2-methyl-6-oxopiperazine-2-carboxamide

N-cycloheptyl-4-ethylsulfonyl-1-(3-fluoro-4-methylphenyl)-2-methyl-6-oxopiperazine-2-carboxamide (PubChem CID 20886531) has the molecular formula C22H32FN3O4S and a molecular weight of 453.58 g/mol. Its IUPAC name is N-cycloheptyl-4-ethylsulfonyl-1-(3-fluoro-4-methylphenyl)-2-methyl-6-oxopiperazine-2-carboxamide.

Molecular Properties

Compound NameN-cycloheptyl-4-ethylsulfonyl-1-(3-fluoro-4-methylphenyl)-2-methyl-6-oxopiperazine-2-carboxamide
PubChem CID20886531
Molecular FormulaC22H32FN3O4S
Molecular Weight453.58 g/mol
Exact Mass453.21
IUPAC NameN-cycloheptyl-4-ethylsulfonyl-1-(3-fluoro-4-methylphenyl)-2-methyl-6-oxopiperazine-2-carboxamide
SMILESCCS(=O)(=O)N1CC(=O)N(c2ccc(C)c(F)c2)C(C)(C(=O)NC2CCCCCC2)C1
InChIInChI=1S/C22H32FN3O4S/c1-4-31(29,30)25-14-20(27)26(18-12-11-16(2)19(23)13-18)22(3,15-25)21(28)24-17-9-7-5-6-8-10-17/h11-13,17H,4-10,14-15H2,1-3H3,(H,24,28)
InChIKeyYIGOWEADBGOCBD-UHFFFAOYSA-N
XLogP2.73
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 ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-cyclooctyl-4-ethylsulfonyl-1-(3-fluorophenyl)-2-methyl-6-oxopiperazine-2-carboxamide
CID 92689339
(2S)-N-cyclopentyl-1-(3,4-dimethylphenyl)-2-methyl-6-oxo-4-propylsulfonylpiperazine-2-carboxamide
CID 92742415
(2R)-N-cyclohexyl-1-(3-fluoro-4-methylphenyl)-4-(4-methoxyphenyl)sulfonyl-2-methyl-6-oxopiperazine-2-carboxamide
CID 92668157
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
(2S)-N-cyclooctyl-1-(3,4-dimethylphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 92705620
(2R)-1-(4-chlorophenyl)-N-cyclohexyl-2-methyl-6-oxo-4-propylsulfonylpiperazine-2-carboxamide
CID 92705680
(2R)-N-cyclohexyl-1-(4-fluoro-2-methylphenyl)-2-methyl-6-oxo-4-propylsulfonylpiperazine-2-carboxamide
CID 92705694
(2R)-1-(3-chloro-4-methylphenyl)-N-cyclopentyl-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 92742313
(2R)-4-(benzenesulfonyl)-N-cyclohexyl-1-(3,4-dimethylphenyl)-2-methyl-6-oxopiperazine-2-carboxamide
CID 92705741
(2R)-4-(benzenesulfonyl)-N-cycloheptyl-1-(3,4-dimethylphenyl)-2-methyl-6-oxopiperazine-2-carboxamide
CID 92705725
N-cyclooctyl-1-(4-fluorophenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 20909285

Frequently Asked Questions

What is the IUPAC name of N-cycloheptyl-4-ethylsulfonyl-1-(3-fluoro-4-methylphenyl)-2-methyl-6-oxopiperazine-2-carboxamide?
The IUPAC name of N-cycloheptyl-4-ethylsulfonyl-1-(3-fluoro-4-methylphenyl)-2-methyl-6-oxopiperazine-2-carboxamide (CID 20886531) is N-cycloheptyl-4-ethylsulfonyl-1-(3-fluoro-4-methylphenyl)-2-methyl-6-oxopiperazine-2-carboxamide.
What is the SMILES notation for N-cycloheptyl-4-ethylsulfonyl-1-(3-fluoro-4-methylphenyl)-2-methyl-6-oxopiperazine-2-carboxamide?
The canonical SMILES for N-cycloheptyl-4-ethylsulfonyl-1-(3-fluoro-4-methylphenyl)-2-methyl-6-oxopiperazine-2-carboxamide is CCS(=O)(=O)N1CC(=O)N(c2ccc(C)c(F)c2)C(C)(C(=O)NC2CCCCCC2)C1.
What is the InChIKey of N-cycloheptyl-4-ethylsulfonyl-1-(3-fluoro-4-methylphenyl)-2-methyl-6-oxopiperazine-2-carboxamide?
The InChIKey is YIGOWEADBGOCBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32FN3O4S/c1-4-31(29,30)25-14-20(27)26(18-12-11-16(2)19(23)13-18)22(3,15-25)21(28)24-17-9-7-5-6-8-10-17/h11-13,17H,4-10,14-15H2,1-3H3,(H,24,28).
What are the key properties of N-cycloheptyl-4-ethylsulfonyl-1-(3-fluoro-4-methylphenyl)-2-methyl-6-oxopiperazine-2-carboxamide?
N-cycloheptyl-4-ethylsulfonyl-1-(3-fluoro-4-methylphenyl)-2-methyl-6-oxopiperazine-2-carboxamide has a molecular weight of 453.58 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cycloheptyl-4-ethylsulfonyl-1-(3-fluoro-4-methylphenyl)-2-methyl-6-oxopiperazine-2-carboxamide is sourced from PubChem (CID 20886531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).