N-cyclooctyl-1-(3,4-dimethoxyphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide

C23H35N3O6S — CID 20909268

IUPACN-cyclooctyl-1-(3,4-dimethoxyphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
SMILESCOc1ccc(N2C(=O)CN(S(C)(=O)=O)CC2(C)C(=O)NC2CCCCCCC2)cc1OC
InChIInChI=1S/C23H35N3O6S/c1-23(22(28)24-17-10-8-6-5-7-9-11-17)16-25(33(4,29)30)15-21(27)26(23)18-12-13-19(31-2)20(14-18)32-3/h12-14,17H,5-11,15-16H2,1-4H3,(H,24,28)
InChIKeyMOXYWDYVQHLTMD-UHFFFAOYSA-N
MW481.62 g/mol
LogP2.30
Rot. Bonds6

About N-cyclooctyl-1-(3,4-dimethoxyphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide

N-cyclooctyl-1-(3,4-dimethoxyphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide (PubChem CID 20909268) has the molecular formula C23H35N3O6S and a molecular weight of 481.62 g/mol. Its IUPAC name is N-cyclooctyl-1-(3,4-dimethoxyphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide.

Molecular Properties

Compound NameN-cyclooctyl-1-(3,4-dimethoxyphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
PubChem CID20909268
Molecular FormulaC23H35N3O6S
Molecular Weight481.62 g/mol
Exact Mass481.22
IUPAC NameN-cyclooctyl-1-(3,4-dimethoxyphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
SMILESCOc1ccc(N2C(=O)CN(S(C)(=O)=O)CC2(C)C(=O)NC2CCCCCCC2)cc1OC
InChIInChI=1S/C23H35N3O6S/c1-23(22(28)24-17-10-8-6-5-7-9-11-17)16-25(33(4,29)30)15-21(27)26(23)18-12-13-19(31-2)20(14-18)32-3/h12-14,17H,5-11,15-16H2,1-4H3,(H,24,28)
InChIKeyMOXYWDYVQHLTMD-UHFFFAOYSA-N
XLogP2.30
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.62
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-N-cyclooctyl-1-(3,4-dimethylphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 92705620
N-cycloheptyl-1-(3-methoxyphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 46275608
(2S)-N-cyclopentyl-1-(4-methoxyphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 92742272
N-cyclooctyl-1-(2-methoxy-5-methylphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 20909301
(2S)-N-cyclopentyl-1-(3-methoxyphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 92742270
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
(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
(2R)-1-(4-acetamidophenyl)-N-cycloheptyl-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 92722106
(2S)-N-cycloheptyl-1-(2,5-dimethylphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 92705590
N-cycloheptyl-1-(2,4-dimethylphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 20909262

Frequently Asked Questions

What is the IUPAC name of N-cyclooctyl-1-(3,4-dimethoxyphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide?
The IUPAC name of N-cyclooctyl-1-(3,4-dimethoxyphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide (CID 20909268) is N-cyclooctyl-1-(3,4-dimethoxyphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide.
What is the SMILES notation for N-cyclooctyl-1-(3,4-dimethoxyphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide?
The canonical SMILES for N-cyclooctyl-1-(3,4-dimethoxyphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide is COc1ccc(N2C(=O)CN(S(C)(=O)=O)CC2(C)C(=O)NC2CCCCCCC2)cc1OC.
What is the InChIKey of N-cyclooctyl-1-(3,4-dimethoxyphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide?
The InChIKey is MOXYWDYVQHLTMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N3O6S/c1-23(22(28)24-17-10-8-6-5-7-9-11-17)16-25(33(4,29)30)15-21(27)26(23)18-12-13-19(31-2)20(14-18)32-3/h12-14,17H,5-11,15-16H2,1-4H3,(H,24,28).
What are the key properties of N-cyclooctyl-1-(3,4-dimethoxyphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide?
N-cyclooctyl-1-(3,4-dimethoxyphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide has a molecular weight of 481.62 g/mol, XLogP of 2.30, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclooctyl-1-(3,4-dimethoxyphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide is sourced from PubChem (CID 20909268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).