1-[(2S)-1-methylsulfonylpropan-2-yl]cyclohexa-3,5-diene-1,2-dicarboxamide

C12H18N2O4S — CID 154321037

IUPAC1-[(2S)-1-methylsulfonylpropan-2-yl]cyclohexa-3,5-diene-1,2-dicarboxamide
SMILESC[C@H](CS(C)(=O)=O)C1(C(N)=O)C=CC=CC1C(N)=O
InChIInChI=1S/C12H18N2O4S/c1-8(7-19(2,17)18)12(11(14)16)6-4-3-5-9(12)10(13)15/h3-6,8-9H,7H2,1-2H3,(H2,13,15)(H2,14,16)/t8-,9?,12?/m1/s1
InChIKeyCIHOIZFZICRIFA-YDNLMGDJSA-N
MW286.35 g/mol
LogP-0.63
Rot. Bonds5

About 1-[(2S)-1-methylsulfonylpropan-2-yl]cyclohexa-3,5-diene-1,2-dicarboxamide

1-[(2S)-1-methylsulfonylpropan-2-yl]cyclohexa-3,5-diene-1,2-dicarboxamide (PubChem CID 154321037) has the molecular formula C12H18N2O4S and a molecular weight of 286.35 g/mol. Its IUPAC name is 1-[(2S)-1-methylsulfonylpropan-2-yl]cyclohexa-3,5-diene-1,2-dicarboxamide.

Molecular Properties

Compound Name1-[(2S)-1-methylsulfonylpropan-2-yl]cyclohexa-3,5-diene-1,2-dicarboxamide
PubChem CID154321037
Molecular FormulaC12H18N2O4S
Molecular Weight286.35 g/mol
Exact Mass286.10
IUPAC Name1-[(2S)-1-methylsulfonylpropan-2-yl]cyclohexa-3,5-diene-1,2-dicarboxamide
SMILESC[C@H](CS(C)(=O)=O)C1(C(N)=O)C=CC=CC1C(N)=O
InChIInChI=1S/C12H18N2O4S/c1-8(7-19(2,17)18)12(11(14)16)6-4-3-5-9(12)10(13)15/h3-6,8-9H,7H2,1-2H3,(H2,13,15)(H2,14,16)/t8-,9?,12?/m1/s1
InChIKeyCIHOIZFZICRIFA-YDNLMGDJSA-N
XLogP-0.63
TPSA120.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 5-0.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-methylsulfonylpropan-2-yl]cyclohexa-3,5-diene-1,2-dicarboxamide?
The IUPAC name of 1-[(2S)-1-methylsulfonylpropan-2-yl]cyclohexa-3,5-diene-1,2-dicarboxamide (CID 154321037) is 1-[(2S)-1-methylsulfonylpropan-2-yl]cyclohexa-3,5-diene-1,2-dicarboxamide.
What is the SMILES notation for 1-[(2S)-1-methylsulfonylpropan-2-yl]cyclohexa-3,5-diene-1,2-dicarboxamide?
The canonical SMILES for 1-[(2S)-1-methylsulfonylpropan-2-yl]cyclohexa-3,5-diene-1,2-dicarboxamide is C[C@H](CS(C)(=O)=O)C1(C(N)=O)C=CC=CC1C(N)=O.
What is the InChIKey of 1-[(2S)-1-methylsulfonylpropan-2-yl]cyclohexa-3,5-diene-1,2-dicarboxamide?
The InChIKey is CIHOIZFZICRIFA-YDNLMGDJSA-N. The full InChI is InChI=1S/C12H18N2O4S/c1-8(7-19(2,17)18)12(11(14)16)6-4-3-5-9(12)10(13)15/h3-6,8-9H,7H2,1-2H3,(H2,13,15)(H2,14,16)/t8-,9?,12?/m1/s1.
What are the key properties of 1-[(2S)-1-methylsulfonylpropan-2-yl]cyclohexa-3,5-diene-1,2-dicarboxamide?
1-[(2S)-1-methylsulfonylpropan-2-yl]cyclohexa-3,5-diene-1,2-dicarboxamide has a molecular weight of 286.35 g/mol, XLogP of -0.63, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-1-methylsulfonylpropan-2-yl]cyclohexa-3,5-diene-1,2-dicarboxamide is sourced from PubChem (CID 154321037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).