N-benzyl-1-(3,4-dimethylphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide

C22H27N3O4S — CID 20909507

IUPACN-benzyl-1-(3,4-dimethylphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
SMILESCc1ccc(N2C(=O)CN(S(C)(=O)=O)CC2(C)C(=O)NCc2ccccc2)cc1C
InChIInChI=1S/C22H27N3O4S/c1-16-10-11-19(12-17(16)2)25-20(26)14-24(30(4,28)29)15-22(25,3)21(27)23-13-18-8-6-5-7-9-18/h5-12H,13-15H2,1-4H3,(H,23,27)
InChIKeyXSSKIDZRBYXWFV-UHFFFAOYSA-N
MW429.54 g/mol
LogP1.99
Rot. Bonds5

About N-benzyl-1-(3,4-dimethylphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide

N-benzyl-1-(3,4-dimethylphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide (PubChem CID 20909507) has the molecular formula C22H27N3O4S and a molecular weight of 429.54 g/mol. Its IUPAC name is N-benzyl-1-(3,4-dimethylphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide.

Molecular Properties

Compound NameN-benzyl-1-(3,4-dimethylphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
PubChem CID20909507
Molecular FormulaC22H27N3O4S
Molecular Weight429.54 g/mol
Exact Mass429.17
IUPAC NameN-benzyl-1-(3,4-dimethylphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
SMILESCc1ccc(N2C(=O)CN(S(C)(=O)=O)CC2(C)C(=O)NCc2ccccc2)cc1C
InChIInChI=1S/C22H27N3O4S/c1-16-10-11-19(12-17(16)2)25-20(26)14-24(30(4,28)29)15-22(25,3)21(27)23-13-18-8-6-5-7-9-18/h5-12H,13-15H2,1-4H3,(H,23,27)
InChIKeyXSSKIDZRBYXWFV-UHFFFAOYSA-N
XLogP1.99
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-(3,4-dimethylphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide?
The IUPAC name of N-benzyl-1-(3,4-dimethylphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide (CID 20909507) is N-benzyl-1-(3,4-dimethylphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide.
What is the SMILES notation for N-benzyl-1-(3,4-dimethylphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide?
The canonical SMILES for N-benzyl-1-(3,4-dimethylphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide is Cc1ccc(N2C(=O)CN(S(C)(=O)=O)CC2(C)C(=O)NCc2ccccc2)cc1C.
What is the InChIKey of N-benzyl-1-(3,4-dimethylphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide?
The InChIKey is XSSKIDZRBYXWFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4S/c1-16-10-11-19(12-17(16)2)25-20(26)14-24(30(4,28)29)15-22(25,3)21(27)23-13-18-8-6-5-7-9-18/h5-12H,13-15H2,1-4H3,(H,23,27).
What are the key properties of N-benzyl-1-(3,4-dimethylphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide?
N-benzyl-1-(3,4-dimethylphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide has a molecular weight of 429.54 g/mol, XLogP of 1.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-(3,4-dimethylphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide is sourced from PubChem (CID 20909507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).