1,4-dimethoxycyclohexa-2,4-diene-1-sulfonamide

C8H13NO4S — CID 139712463

IUPAC1,4-dimethoxycyclohexa-2,4-diene-1-sulfonamide
SMILESCOC1=CCC(OC)(S(N)(=O)=O)C=C1
InChIInChI=1S/C8H13NO4S/c1-12-7-3-5-8(13-2,6-4-7)14(9,10)11/h3-5H,6H2,1-2H3,(H2,9,10,11)
InChIKeyIMZVBMHMVLRBTB-UHFFFAOYSA-N
MW219.26 g/mol
LogP0.11
Rot. Bonds3

About 1,4-dimethoxycyclohexa-2,4-diene-1-sulfonamide

1,4-dimethoxycyclohexa-2,4-diene-1-sulfonamide (PubChem CID 139712463) has the molecular formula C8H13NO4S and a molecular weight of 219.26 g/mol. Its IUPAC name is 1,4-dimethoxycyclohexa-2,4-diene-1-sulfonamide.

Molecular Properties

Compound Name1,4-dimethoxycyclohexa-2,4-diene-1-sulfonamide
PubChem CID139712463
Molecular FormulaC8H13NO4S
Molecular Weight219.26 g/mol
Exact Mass219.06
IUPAC Name1,4-dimethoxycyclohexa-2,4-diene-1-sulfonamide
SMILESCOC1=CCC(OC)(S(N)(=O)=O)C=C1
InChIInChI=1S/C8H13NO4S/c1-12-7-3-5-8(13-2,6-4-7)14(9,10)11/h3-5H,6H2,1-2H3,(H2,9,10,11)
InChIKeyIMZVBMHMVLRBTB-UHFFFAOYSA-N
XLogP0.11
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.26
LogP ≤ 50.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,4-dimethoxycyclohexa-2,4-diene-1-sulfonamide?
The IUPAC name of 1,4-dimethoxycyclohexa-2,4-diene-1-sulfonamide (CID 139712463) is 1,4-dimethoxycyclohexa-2,4-diene-1-sulfonamide.
What is the SMILES notation for 1,4-dimethoxycyclohexa-2,4-diene-1-sulfonamide?
The canonical SMILES for 1,4-dimethoxycyclohexa-2,4-diene-1-sulfonamide is COC1=CCC(OC)(S(N)(=O)=O)C=C1.
What is the InChIKey of 1,4-dimethoxycyclohexa-2,4-diene-1-sulfonamide?
The InChIKey is IMZVBMHMVLRBTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO4S/c1-12-7-3-5-8(13-2,6-4-7)14(9,10)11/h3-5H,6H2,1-2H3,(H2,9,10,11).
What are the key properties of 1,4-dimethoxycyclohexa-2,4-diene-1-sulfonamide?
1,4-dimethoxycyclohexa-2,4-diene-1-sulfonamide has a molecular weight of 219.26 g/mol, XLogP of 0.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethoxycyclohexa-2,4-diene-1-sulfonamide is sourced from PubChem (CID 139712463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).