(2R)-1-(4-bromo-3-methylphenyl)-N-cyclohexyl-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide

C20H28BrN3O4S — CID 92742373

IUPAC(2R)-1-(4-bromo-3-methylphenyl)-N-cyclohexyl-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
SMILESCc1cc(N2C(=O)CN(S(C)(=O)=O)C[C@]2(C)C(=O)NC2CCCCC2)ccc1Br
InChIInChI=1S/C20H28BrN3O4S/c1-14-11-16(9-10-17(14)21)24-18(25)12-23(29(3,27)28)13-20(24,2)19(26)22-15-7-5-4-6-8-15/h9-11,15H,4-8,12-13H2,1-3H3,(H,22,26)/t20-/m1/s1
InChIKeyOSVIASCXGRDHTK-HXUWFJFHSA-N
MW486.43 g/mol
LogP2.57
Rot. Bonds4

About (2R)-1-(4-bromo-3-methylphenyl)-N-cyclohexyl-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide

(2R)-1-(4-bromo-3-methylphenyl)-N-cyclohexyl-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide (PubChem CID 92742373) has the molecular formula C20H28BrN3O4S and a molecular weight of 486.43 g/mol. Its IUPAC name is (2R)-1-(4-bromo-3-methylphenyl)-N-cyclohexyl-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide.

Molecular Properties

Compound Name(2R)-1-(4-bromo-3-methylphenyl)-N-cyclohexyl-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
PubChem CID92742373
Molecular FormulaC20H28BrN3O4S
Molecular Weight486.43 g/mol
Exact Mass485.10
IUPAC Name(2R)-1-(4-bromo-3-methylphenyl)-N-cyclohexyl-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
SMILESCc1cc(N2C(=O)CN(S(C)(=O)=O)C[C@]2(C)C(=O)NC2CCCCC2)ccc1Br
InChIInChI=1S/C20H28BrN3O4S/c1-14-11-16(9-10-17(14)21)24-18(25)12-23(29(3,27)28)13-20(24,2)19(26)22-15-7-5-4-6-8-15/h9-11,15H,4-8,12-13H2,1-3H3,(H,22,26)/t20-/m1/s1
InChIKeyOSVIASCXGRDHTK-HXUWFJFHSA-N
XLogP2.57
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.43
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-cyclooctyl-1-(3,4-dimethylphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 92705620
(2R)-1-(3-chloro-4-methylphenyl)-N-cyclopentyl-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 92742313
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-cyclooctyl-1-(3,4-dimethoxyphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 20909268
(2S)-N-cycloheptyl-1-(2,5-dimethylphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 92705590
(2R)-1-(4-acetamidophenyl)-N-cycloheptyl-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 92722106
N-cycloheptyl-1-(2,4-dimethylphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 20909262
(2R)-N-cyclohexyl-1-(2,4-dimethylphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 92742369
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
(2S)-N-cyclopentyl-1-(3-methoxyphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 92742270

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(4-bromo-3-methylphenyl)-N-cyclohexyl-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide?
The IUPAC name of (2R)-1-(4-bromo-3-methylphenyl)-N-cyclohexyl-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide (CID 92742373) is (2R)-1-(4-bromo-3-methylphenyl)-N-cyclohexyl-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide.
What is the SMILES notation for (2R)-1-(4-bromo-3-methylphenyl)-N-cyclohexyl-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide?
The canonical SMILES for (2R)-1-(4-bromo-3-methylphenyl)-N-cyclohexyl-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide is Cc1cc(N2C(=O)CN(S(C)(=O)=O)C[C@]2(C)C(=O)NC2CCCCC2)ccc1Br.
What is the InChIKey of (2R)-1-(4-bromo-3-methylphenyl)-N-cyclohexyl-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide?
The InChIKey is OSVIASCXGRDHTK-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H28BrN3O4S/c1-14-11-16(9-10-17(14)21)24-18(25)12-23(29(3,27)28)13-20(24,2)19(26)22-15-7-5-4-6-8-15/h9-11,15H,4-8,12-13H2,1-3H3,(H,22,26)/t20-/m1/s1.
What are the key properties of (2R)-1-(4-bromo-3-methylphenyl)-N-cyclohexyl-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide?
(2R)-1-(4-bromo-3-methylphenyl)-N-cyclohexyl-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide has a molecular weight of 486.43 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(4-bromo-3-methylphenyl)-N-cyclohexyl-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide is sourced from PubChem (CID 92742373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).