N-benzyl-1-[(2,3-dimethoxyphenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide

C23H29N3O6S — CID 46275829

IUPACN-benzyl-1-[(2,3-dimethoxyphenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
SMILESCOc1cccc(CN2C(=O)CN(S(C)(=O)=O)CC2(C)C(=O)NCc2ccccc2)c1OC
InChIInChI=1S/C23H29N3O6S/c1-23(22(28)24-13-17-9-6-5-7-10-17)16-25(33(4,29)30)15-20(27)26(23)14-18-11-8-12-19(31-2)21(18)32-3/h5-12H,13-16H2,1-4H3,(H,24,28)
InChIKeyMRHLWQPMTKAQDA-UHFFFAOYSA-N
MW475.57 g/mol
LogP1.38
Rot. Bonds8

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

N-benzyl-1-[(2,3-dimethoxyphenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide (PubChem CID 46275829) has the molecular formula C23H29N3O6S and a molecular weight of 475.57 g/mol. Its IUPAC name is N-benzyl-1-[(2,3-dimethoxyphenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide.

Molecular Properties

Compound NameN-benzyl-1-[(2,3-dimethoxyphenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
PubChem CID46275829
Molecular FormulaC23H29N3O6S
Molecular Weight475.57 g/mol
Exact Mass475.18
IUPAC NameN-benzyl-1-[(2,3-dimethoxyphenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
SMILESCOc1cccc(CN2C(=O)CN(S(C)(=O)=O)CC2(C)C(=O)NCc2ccccc2)c1OC
InChIInChI=1S/C23H29N3O6S/c1-23(22(28)24-13-17-9-6-5-7-10-17)16-25(33(4,29)30)15-20(27)26(23)14-18-11-8-12-19(31-2)21(18)32-3/h5-12H,13-16H2,1-4H3,(H,24,28)
InChIKeyMRHLWQPMTKAQDA-UHFFFAOYSA-N
XLogP1.38
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.57
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-benzyl-1-[(2,3-dimethoxyphenyl)methyl]-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

(2S)-N-benzyl-1-[(2-ethoxyphenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 92722337
(2S)-N-benzyl-4-ethylsulfonyl-1-[(2-methoxyphenyl)methyl]-2-methyl-6-oxopiperazine-2-carboxamide
CID 92722268
(2R)-N-benzyl-1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 92722342
(2S)-N-benzyl-1-[(2-fluorophenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 92722335
(2R)-N-benzyl-1-[(2-fluorophenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 92722336
N-benzyl-1-[(4-chlorophenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 46275801
(2S)-N-benzyl-1-[(4-ethoxy-3-methoxyphenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 92722339
N-benzyl-1-[[4-(dimethylamino)phenyl]methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 46275840
1-[(2,5-dimethoxyphenyl)methyl]-2-methyl-N-[(4-methylphenyl)methyl]-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 46275942
N-benzyl-2-methyl-4-methylsulfonyl-6-oxo-1-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
CID 53383303
(2S)-N-benzyl-1-(3,5-dimethoxyphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 92722295
(3R)-N-benzyl-2-[(2,3-dimethoxyphenyl)methyl]-6-(furan-2-yl)-3-methyl-1-oxo-4H-pyrrolo[1,2-a]pyrazine-3-carboxamide
CID 92741576

Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-[(2,3-dimethoxyphenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide?
The IUPAC name of N-benzyl-1-[(2,3-dimethoxyphenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide (CID 46275829) is N-benzyl-1-[(2,3-dimethoxyphenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide.
What is the SMILES notation for N-benzyl-1-[(2,3-dimethoxyphenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide?
The canonical SMILES for N-benzyl-1-[(2,3-dimethoxyphenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide is COc1cccc(CN2C(=O)CN(S(C)(=O)=O)CC2(C)C(=O)NCc2ccccc2)c1OC.
What is the InChIKey of N-benzyl-1-[(2,3-dimethoxyphenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide?
The InChIKey is MRHLWQPMTKAQDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O6S/c1-23(22(28)24-13-17-9-6-5-7-10-17)16-25(33(4,29)30)15-20(27)26(23)14-18-11-8-12-19(31-2)21(18)32-3/h5-12H,13-16H2,1-4H3,(H,24,28).
What are the key properties of N-benzyl-1-[(2,3-dimethoxyphenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide?
N-benzyl-1-[(2,3-dimethoxyphenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide has a molecular weight of 475.57 g/mol, XLogP of 1.38, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-[(2,3-dimethoxyphenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide is sourced from PubChem (CID 46275829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).