(2S)-N-cycloheptyl-1-(2,5-dimethylphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide

C22H33N3O4S — CID 92705590

IUPAC(2S)-N-cycloheptyl-1-(2,5-dimethylphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
SMILESCc1ccc(C)c(N2C(=O)CN(S(C)(=O)=O)C[C@@]2(C)C(=O)NC2CCCCCC2)c1
InChIInChI=1S/C22H33N3O4S/c1-16-11-12-17(2)19(13-16)25-20(26)14-24(30(4,28)29)15-22(25,3)21(27)23-18-9-7-5-6-8-10-18/h11-13,18H,5-10,14-15H2,1-4H3,(H,23,27)/t22-/m0/s1
InChIKeyCOWAPJVUEJNXCD-QFIPXVFZSA-N
MW435.59 g/mol
LogP2.51
Rot. Bonds4

About (2S)-N-cycloheptyl-1-(2,5-dimethylphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide

(2S)-N-cycloheptyl-1-(2,5-dimethylphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide (PubChem CID 92705590) has the molecular formula C22H33N3O4S and a molecular weight of 435.59 g/mol. Its IUPAC name is (2S)-N-cycloheptyl-1-(2,5-dimethylphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-cycloheptyl-1-(2,5-dimethylphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
PubChem CID92705590
Molecular FormulaC22H33N3O4S
Molecular Weight435.59 g/mol
Exact Mass435.22
IUPAC Name(2S)-N-cycloheptyl-1-(2,5-dimethylphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
SMILESCc1ccc(C)c(N2C(=O)CN(S(C)(=O)=O)C[C@@]2(C)C(=O)NC2CCCCCC2)c1
InChIInChI=1S/C22H33N3O4S/c1-16-11-12-17(2)19(13-16)25-20(26)14-24(30(4,28)29)15-22(25,3)21(27)23-18-9-7-5-6-8-10-18/h11-13,18H,5-10,14-15H2,1-4H3,(H,23,27)/t22-/m0/s1
InChIKeyCOWAPJVUEJNXCD-QFIPXVFZSA-N
XLogP2.51
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.59
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-N-cycloheptyl-1-(2,5-dimethylphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-cyclooctyl-1-(2-methoxy-5-methylphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 20909301
(2S)-N-cyclooctyl-1-(3,4-dimethylphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 92705620
N-cyclohexyl-1-(4-fluoro-2-methylphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 46275605
(2R)-1-(3-chloro-4-methylphenyl)-N-cyclopentyl-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 92742313
(2R)-1-(4-bromo-3-methylphenyl)-N-cyclohexyl-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 92742373
(2S)-N-cyclopentyl-1-(2-ethylphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 92742296
N-cyclooctyl-1-(2,4-dimethylphenyl)-2-methyl-6-oxo-4-propylsulfonylpiperazine-2-carboxamide
CID 20909385
N-cyclohexyl-1-(2,4-dimethylphenyl)-2-methyl-6-oxo-4-propylsulfonylpiperazine-2-carboxamide
CID 46275666
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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-cycloheptyl-1-(2,5-dimethylphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide?
The IUPAC name of (2S)-N-cycloheptyl-1-(2,5-dimethylphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide (CID 92705590) is (2S)-N-cycloheptyl-1-(2,5-dimethylphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide.
What is the SMILES notation for (2S)-N-cycloheptyl-1-(2,5-dimethylphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide?
The canonical SMILES for (2S)-N-cycloheptyl-1-(2,5-dimethylphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide is Cc1ccc(C)c(N2C(=O)CN(S(C)(=O)=O)C[C@@]2(C)C(=O)NC2CCCCCC2)c1.
What is the InChIKey of (2S)-N-cycloheptyl-1-(2,5-dimethylphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide?
The InChIKey is COWAPJVUEJNXCD-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H33N3O4S/c1-16-11-12-17(2)19(13-16)25-20(26)14-24(30(4,28)29)15-22(25,3)21(27)23-18-9-7-5-6-8-10-18/h11-13,18H,5-10,14-15H2,1-4H3,(H,23,27)/t22-/m0/s1.
What are the key properties of (2S)-N-cycloheptyl-1-(2,5-dimethylphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide?
(2S)-N-cycloheptyl-1-(2,5-dimethylphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide has a molecular weight of 435.59 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-cycloheptyl-1-(2,5-dimethylphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide is sourced from PubChem (CID 92705590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).