1-(2-methyl-1-methylsulfonylpropan-2-yl)cyclohexa-3,5-diene-1,2-dicarboxamide

C13H20N2O4S — CID 152751356

IUPAC1-(2-methyl-1-methylsulfonylpropan-2-yl)cyclohexa-3,5-diene-1,2-dicarboxamide
SMILESCC(C)(CS(C)(=O)=O)C1(C(N)=O)C=CC=CC1C(N)=O
InChIInChI=1S/C13H20N2O4S/c1-12(2,8-20(3,18)19)13(11(15)17)7-5-4-6-9(13)10(14)16/h4-7,9H,8H2,1-3H3,(H2,14,16)(H2,15,17)
InChIKeyLGAUUWSSLHMGER-UHFFFAOYSA-N
MW300.38 g/mol
LogP-0.24
Rot. Bonds5

About 1-(2-methyl-1-methylsulfonylpropan-2-yl)cyclohexa-3,5-diene-1,2-dicarboxamide

1-(2-methyl-1-methylsulfonylpropan-2-yl)cyclohexa-3,5-diene-1,2-dicarboxamide (PubChem CID 152751356) has the molecular formula C13H20N2O4S and a molecular weight of 300.38 g/mol. Its IUPAC name is 1-(2-methyl-1-methylsulfonylpropan-2-yl)cyclohexa-3,5-diene-1,2-dicarboxamide.

Molecular Properties

Compound Name1-(2-methyl-1-methylsulfonylpropan-2-yl)cyclohexa-3,5-diene-1,2-dicarboxamide
PubChem CID152751356
Molecular FormulaC13H20N2O4S
Molecular Weight300.38 g/mol
Exact Mass300.11
IUPAC Name1-(2-methyl-1-methylsulfonylpropan-2-yl)cyclohexa-3,5-diene-1,2-dicarboxamide
SMILESCC(C)(CS(C)(=O)=O)C1(C(N)=O)C=CC=CC1C(N)=O
InChIInChI=1S/C13H20N2O4S/c1-12(2,8-20(3,18)19)13(11(15)17)7-5-4-6-9(13)10(14)16/h4-7,9H,8H2,1-3H3,(H2,14,16)(H2,15,17)
InChIKeyLGAUUWSSLHMGER-UHFFFAOYSA-N
XLogP-0.24
TPSA120.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 5-0.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-1-methylsulfonylpropan-2-yl)cyclohexa-3,5-diene-1,2-dicarboxamide?
The IUPAC name of 1-(2-methyl-1-methylsulfonylpropan-2-yl)cyclohexa-3,5-diene-1,2-dicarboxamide (CID 152751356) is 1-(2-methyl-1-methylsulfonylpropan-2-yl)cyclohexa-3,5-diene-1,2-dicarboxamide.
What is the SMILES notation for 1-(2-methyl-1-methylsulfonylpropan-2-yl)cyclohexa-3,5-diene-1,2-dicarboxamide?
The canonical SMILES for 1-(2-methyl-1-methylsulfonylpropan-2-yl)cyclohexa-3,5-diene-1,2-dicarboxamide is CC(C)(CS(C)(=O)=O)C1(C(N)=O)C=CC=CC1C(N)=O.
What is the InChIKey of 1-(2-methyl-1-methylsulfonylpropan-2-yl)cyclohexa-3,5-diene-1,2-dicarboxamide?
The InChIKey is LGAUUWSSLHMGER-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4S/c1-12(2,8-20(3,18)19)13(11(15)17)7-5-4-6-9(13)10(14)16/h4-7,9H,8H2,1-3H3,(H2,14,16)(H2,15,17).
What are the key properties of 1-(2-methyl-1-methylsulfonylpropan-2-yl)cyclohexa-3,5-diene-1,2-dicarboxamide?
1-(2-methyl-1-methylsulfonylpropan-2-yl)cyclohexa-3,5-diene-1,2-dicarboxamide has a molecular weight of 300.38 g/mol, XLogP of -0.24, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-1-methylsulfonylpropan-2-yl)cyclohexa-3,5-diene-1,2-dicarboxamide is sourced from PubChem (CID 152751356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).