1-(1,3-benzodioxol-5-ylmethyl)-N-(2,6-dimethylphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide

C23H27N3O6S — CID 53383298

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-N-(2,6-dimethylphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
SMILESCc1cccc(C)c1NC(=O)C1(C)CN(S(C)(=O)=O)CC(=O)N1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C23H27N3O6S/c1-15-6-5-7-16(2)21(15)24-22(28)23(3)13-25(33(4,29)30)12-20(27)26(23)11-17-8-9-18-19(10-17)32-14-31-18/h5-10H,11-14H2,1-4H3,(H,24,28)
InChIKeyNJJAQJTXUWQQHT-UHFFFAOYSA-N
MW473.55 g/mol
LogP2.03
Rot. Bonds5

About 1-(1,3-benzodioxol-5-ylmethyl)-N-(2,6-dimethylphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide

1-(1,3-benzodioxol-5-ylmethyl)-N-(2,6-dimethylphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide (PubChem CID 53383298) has the molecular formula C23H27N3O6S and a molecular weight of 473.55 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-N-(2,6-dimethylphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-N-(2,6-dimethylphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
PubChem CID53383298
Molecular FormulaC23H27N3O6S
Molecular Weight473.55 g/mol
Exact Mass473.16
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-N-(2,6-dimethylphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
SMILESCc1cccc(C)c1NC(=O)C1(C)CN(S(C)(=O)=O)CC(=O)N1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C23H27N3O6S/c1-15-6-5-7-16(2)21(15)24-22(28)23(3)13-25(33(4,29)30)12-20(27)26(23)11-17-8-9-18-19(10-17)32-14-31-18/h5-10H,11-14H2,1-4H3,(H,24,28)
InChIKeyNJJAQJTXUWQQHT-UHFFFAOYSA-N
XLogP2.03
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.55
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2,6-dimethylphenyl)acetamide
CID 17397609
N-benzyl-1-[[4-(dimethylamino)phenyl]methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 46275840
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2,6-dimethylphenyl)-2-oxoacetamide
CID 44902576
3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2,6-dimethylphenyl)propanamide
CID 109029257
(2R)-N-benzyl-1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 92722342
1-[(2,5-dimethoxyphenyl)methyl]-2-methyl-N-[(4-methylphenyl)methyl]-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 46275942
(2S)-N-benzyl-1-[(4-ethoxy-3-methoxyphenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 92722339
(2S)-N-cyclooctyl-1-[(4-fluorophenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 92705624
2-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-(2,6-dimethylphenyl)acetamide
CID 113163276
6-(1,3-benzodioxol-5-ylmethylamino)-N-(2,6-dimethylphenyl)-2-methylpyrimidine-4-carboxamide
CID 109370516
2-(1,3-benzodioxol-5-yl)-N-(3-methylphenyl)acetamide
CID 40805167
3-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-(2,6-dimethylphenyl)propanamide
CID 113120092

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-N-(2,6-dimethylphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-N-(2,6-dimethylphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide (CID 53383298) is 1-(1,3-benzodioxol-5-ylmethyl)-N-(2,6-dimethylphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-N-(2,6-dimethylphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-N-(2,6-dimethylphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide is Cc1cccc(C)c1NC(=O)C1(C)CN(S(C)(=O)=O)CC(=O)N1Cc1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-N-(2,6-dimethylphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide?
The InChIKey is NJJAQJTXUWQQHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O6S/c1-15-6-5-7-16(2)21(15)24-22(28)23(3)13-25(33(4,29)30)12-20(27)26(23)11-17-8-9-18-19(10-17)32-14-31-18/h5-10H,11-14H2,1-4H3,(H,24,28).
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-N-(2,6-dimethylphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide?
1-(1,3-benzodioxol-5-ylmethyl)-N-(2,6-dimethylphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide has a molecular weight of 473.55 g/mol, XLogP of 2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-N-(2,6-dimethylphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide is sourced from PubChem (CID 53383298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).