N-cyclooctyl-1-(2,4-dimethylphenyl)-2-methyl-6-oxo-4-propylsulfonylpiperazine-2-carboxamide

C25H39N3O4S — CID 20909385

IUPACN-cyclooctyl-1-(2,4-dimethylphenyl)-2-methyl-6-oxo-4-propylsulfonylpiperazine-2-carboxamide
SMILESCCCS(=O)(=O)N1CC(=O)N(c2ccc(C)cc2C)C(C)(C(=O)NC2CCCCCCC2)C1
InChIInChI=1S/C25H39N3O4S/c1-5-15-33(31,32)27-17-23(29)28(22-14-13-19(2)16-20(22)3)25(4,18-27)24(30)26-21-11-9-7-6-8-10-12-21/h13-14,16,21H,5-12,15,17-18H2,1-4H3,(H,26,30)
InChIKeyCVOHRRNFSVKFDJ-UHFFFAOYSA-N
MW477.67 g/mol
LogP3.68
Rot. Bonds6

About N-cyclooctyl-1-(2,4-dimethylphenyl)-2-methyl-6-oxo-4-propylsulfonylpiperazine-2-carboxamide

N-cyclooctyl-1-(2,4-dimethylphenyl)-2-methyl-6-oxo-4-propylsulfonylpiperazine-2-carboxamide (PubChem CID 20909385) has the molecular formula C25H39N3O4S and a molecular weight of 477.67 g/mol. Its IUPAC name is N-cyclooctyl-1-(2,4-dimethylphenyl)-2-methyl-6-oxo-4-propylsulfonylpiperazine-2-carboxamide.

Molecular Properties

Compound NameN-cyclooctyl-1-(2,4-dimethylphenyl)-2-methyl-6-oxo-4-propylsulfonylpiperazine-2-carboxamide
PubChem CID20909385
Molecular FormulaC25H39N3O4S
Molecular Weight477.67 g/mol
Exact Mass477.27
IUPAC NameN-cyclooctyl-1-(2,4-dimethylphenyl)-2-methyl-6-oxo-4-propylsulfonylpiperazine-2-carboxamide
SMILESCCCS(=O)(=O)N1CC(=O)N(c2ccc(C)cc2C)C(C)(C(=O)NC2CCCCCCC2)C1
InChIInChI=1S/C25H39N3O4S/c1-5-15-33(31,32)27-17-23(29)28(22-14-13-19(2)16-20(22)3)25(4,18-27)24(30)26-21-11-9-7-6-8-10-12-21/h13-14,16,21H,5-12,15,17-18H2,1-4H3,(H,26,30)
InChIKeyCVOHRRNFSVKFDJ-UHFFFAOYSA-N
XLogP3.68
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.67
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-cyclooctyl-1-(2,4-dimethylphenyl)-2-methyl-6-oxo-4-propylsulfonylpiperazine-2-carboxamide?
The IUPAC name of N-cyclooctyl-1-(2,4-dimethylphenyl)-2-methyl-6-oxo-4-propylsulfonylpiperazine-2-carboxamide (CID 20909385) is N-cyclooctyl-1-(2,4-dimethylphenyl)-2-methyl-6-oxo-4-propylsulfonylpiperazine-2-carboxamide.
What is the SMILES notation for N-cyclooctyl-1-(2,4-dimethylphenyl)-2-methyl-6-oxo-4-propylsulfonylpiperazine-2-carboxamide?
The canonical SMILES for N-cyclooctyl-1-(2,4-dimethylphenyl)-2-methyl-6-oxo-4-propylsulfonylpiperazine-2-carboxamide is CCCS(=O)(=O)N1CC(=O)N(c2ccc(C)cc2C)C(C)(C(=O)NC2CCCCCCC2)C1.
What is the InChIKey of N-cyclooctyl-1-(2,4-dimethylphenyl)-2-methyl-6-oxo-4-propylsulfonylpiperazine-2-carboxamide?
The InChIKey is CVOHRRNFSVKFDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39N3O4S/c1-5-15-33(31,32)27-17-23(29)28(22-14-13-19(2)16-20(22)3)25(4,18-27)24(30)26-21-11-9-7-6-8-10-12-21/h13-14,16,21H,5-12,15,17-18H2,1-4H3,(H,26,30).
What are the key properties of N-cyclooctyl-1-(2,4-dimethylphenyl)-2-methyl-6-oxo-4-propylsulfonylpiperazine-2-carboxamide?
N-cyclooctyl-1-(2,4-dimethylphenyl)-2-methyl-6-oxo-4-propylsulfonylpiperazine-2-carboxamide has a molecular weight of 477.67 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclooctyl-1-(2,4-dimethylphenyl)-2-methyl-6-oxo-4-propylsulfonylpiperazine-2-carboxamide is sourced from PubChem (CID 20909385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).