4-(benzenesulfonyl)-N-cyclooctyl-2-methyl-1-(2-methylphenyl)-6-oxopiperazine-2-carboxamide

C27H35N3O4S — CID 20909393

IUPAC4-(benzenesulfonyl)-N-cyclooctyl-2-methyl-1-(2-methylphenyl)-6-oxopiperazine-2-carboxamide
SMILESCc1ccccc1N1C(=O)CN(S(=O)(=O)c2ccccc2)CC1(C)C(=O)NC1CCCCCCC1
InChIInChI=1S/C27H35N3O4S/c1-21-13-11-12-18-24(21)30-25(31)19-29(35(33,34)23-16-9-6-10-17-23)20-27(30,2)26(32)28-22-14-7-4-3-5-8-15-22/h6,9-13,16-18,22H,3-5,7-8,14-15,19-20H2,1-2H3,(H,28,32)
InChIKeyZNLKJLBDTOWHDX-UHFFFAOYSA-N
MW497.66 g/mol
LogP4.02
Rot. Bonds5

About 4-(benzenesulfonyl)-N-cyclooctyl-2-methyl-1-(2-methylphenyl)-6-oxopiperazine-2-carboxamide

4-(benzenesulfonyl)-N-cyclooctyl-2-methyl-1-(2-methylphenyl)-6-oxopiperazine-2-carboxamide (PubChem CID 20909393) has the molecular formula C27H35N3O4S and a molecular weight of 497.66 g/mol. Its IUPAC name is 4-(benzenesulfonyl)-N-cyclooctyl-2-methyl-1-(2-methylphenyl)-6-oxopiperazine-2-carboxamide.

Molecular Properties

Compound Name4-(benzenesulfonyl)-N-cyclooctyl-2-methyl-1-(2-methylphenyl)-6-oxopiperazine-2-carboxamide
PubChem CID20909393
Molecular FormulaC27H35N3O4S
Molecular Weight497.66 g/mol
Exact Mass497.23
IUPAC Name4-(benzenesulfonyl)-N-cyclooctyl-2-methyl-1-(2-methylphenyl)-6-oxopiperazine-2-carboxamide
SMILESCc1ccccc1N1C(=O)CN(S(=O)(=O)c2ccccc2)CC1(C)C(=O)NC1CCCCCCC1
InChIInChI=1S/C27H35N3O4S/c1-21-13-11-12-18-24(21)30-25(31)19-29(35(33,34)23-16-9-6-10-17-23)20-27(30,2)26(32)28-22-14-7-4-3-5-8-15-22/h6,9-13,16-18,22H,3-5,7-8,14-15,19-20H2,1-2H3,(H,28,32)
InChIKeyZNLKJLBDTOWHDX-UHFFFAOYSA-N
XLogP4.02
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.66
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-4-(benzenesulfonyl)-N-cycloheptyl-1-(2,3-dimethylphenyl)-2-methyl-6-oxopiperazine-2-carboxamide
CID 92705712
4-(benzenesulfonyl)-N-cyclopentyl-1-(4-fluoro-2-methylphenyl)-2-methyl-6-oxopiperazine-2-carboxamide
CID 20909426
(2R)-4-(benzenesulfonyl)-N-cycloheptyl-1-(3,4-dimethylphenyl)-2-methyl-6-oxopiperazine-2-carboxamide
CID 92705725
(2R)-4-(benzenesulfonyl)-N-cyclohexyl-1-(3,4-dimethylphenyl)-2-methyl-6-oxopiperazine-2-carboxamide
CID 92705741
(2R)-N-cycloheptyl-2-methyl-1-(2-methylphenyl)-6-oxo-4-propylsulfonylpiperazine-2-carboxamide
CID 92722137
(2R)-N-cyclooctyl-2-methyl-1-(2-methylphenyl)-6-oxo-4-propylsulfonylpiperazine-2-carboxamide
CID 92689366
(2S)-N-cycloheptyl-2-methyl-1-(4-methylphenyl)-4-(4-methylphenyl)sulfonyl-6-oxopiperazine-2-carboxamide
CID 92705822
(2R)-N-cyclopentyl-1-(2,3-dimethylphenyl)-4-ethylsulfonyl-2-methyl-6-oxopiperazine-2-carboxamide
CID 92705670
(2R)-N-cyclohexyl-1-(2,4-dimethylphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 92742369
(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
(2S)-N-cyclopentyl-1-(2-ethylphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 92742296

Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonyl)-N-cyclooctyl-2-methyl-1-(2-methylphenyl)-6-oxopiperazine-2-carboxamide?
The IUPAC name of 4-(benzenesulfonyl)-N-cyclooctyl-2-methyl-1-(2-methylphenyl)-6-oxopiperazine-2-carboxamide (CID 20909393) is 4-(benzenesulfonyl)-N-cyclooctyl-2-methyl-1-(2-methylphenyl)-6-oxopiperazine-2-carboxamide.
What is the SMILES notation for 4-(benzenesulfonyl)-N-cyclooctyl-2-methyl-1-(2-methylphenyl)-6-oxopiperazine-2-carboxamide?
The canonical SMILES for 4-(benzenesulfonyl)-N-cyclooctyl-2-methyl-1-(2-methylphenyl)-6-oxopiperazine-2-carboxamide is Cc1ccccc1N1C(=O)CN(S(=O)(=O)c2ccccc2)CC1(C)C(=O)NC1CCCCCCC1.
What is the InChIKey of 4-(benzenesulfonyl)-N-cyclooctyl-2-methyl-1-(2-methylphenyl)-6-oxopiperazine-2-carboxamide?
The InChIKey is ZNLKJLBDTOWHDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O4S/c1-21-13-11-12-18-24(21)30-25(31)19-29(35(33,34)23-16-9-6-10-17-23)20-27(30,2)26(32)28-22-14-7-4-3-5-8-15-22/h6,9-13,16-18,22H,3-5,7-8,14-15,19-20H2,1-2H3,(H,28,32).
What are the key properties of 4-(benzenesulfonyl)-N-cyclooctyl-2-methyl-1-(2-methylphenyl)-6-oxopiperazine-2-carboxamide?
4-(benzenesulfonyl)-N-cyclooctyl-2-methyl-1-(2-methylphenyl)-6-oxopiperazine-2-carboxamide has a molecular weight of 497.66 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonyl)-N-cyclooctyl-2-methyl-1-(2-methylphenyl)-6-oxopiperazine-2-carboxamide is sourced from PubChem (CID 20909393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).