N,N-dimethyl-6-sulfonylcyclohexa-2,4-diene-1-sulfonamide

C8H11NO4S2 — CID 175984986

IUPACN,N-dimethyl-6-sulfonylcyclohexa-2,4-diene-1-sulfonamide
SMILESCN(C)S(=O)(=O)C1C=CC=CC1=S(=O)=O
InChIInChI=1S/C8H11NO4S2/c1-9(2)15(12,13)8-6-4-3-5-7(8)14(10)11/h3-6,8H,1-2H3
InChIKeyGDXPAZQWMLUIFY-UHFFFAOYSA-N
MW249.31 g/mol
LogP-0.58
Rot. Bonds2

About N,N-dimethyl-6-sulfonylcyclohexa-2,4-diene-1-sulfonamide

N,N-dimethyl-6-sulfonylcyclohexa-2,4-diene-1-sulfonamide (PubChem CID 175984986) has the molecular formula C8H11NO4S2 and a molecular weight of 249.31 g/mol. Its IUPAC name is N,N-dimethyl-6-sulfonylcyclohexa-2,4-diene-1-sulfonamide.

Molecular Properties

Compound NameN,N-dimethyl-6-sulfonylcyclohexa-2,4-diene-1-sulfonamide
PubChem CID175984986
Molecular FormulaC8H11NO4S2
Molecular Weight249.31 g/mol
Exact Mass249.01
IUPAC NameN,N-dimethyl-6-sulfonylcyclohexa-2,4-diene-1-sulfonamide
SMILESCN(C)S(=O)(=O)C1C=CC=CC1=S(=O)=O
InChIInChI=1S/C8H11NO4S2/c1-9(2)15(12,13)8-6-4-3-5-7(8)14(10)11/h3-6,8H,1-2H3
InChIKeyGDXPAZQWMLUIFY-UHFFFAOYSA-N
XLogP-0.58
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 5-0.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-6-sulfonylcyclohexa-2,4-diene-1-sulfonamide?
The IUPAC name of N,N-dimethyl-6-sulfonylcyclohexa-2,4-diene-1-sulfonamide (CID 175984986) is N,N-dimethyl-6-sulfonylcyclohexa-2,4-diene-1-sulfonamide.
What is the SMILES notation for N,N-dimethyl-6-sulfonylcyclohexa-2,4-diene-1-sulfonamide?
The canonical SMILES for N,N-dimethyl-6-sulfonylcyclohexa-2,4-diene-1-sulfonamide is CN(C)S(=O)(=O)C1C=CC=CC1=S(=O)=O.
What is the InChIKey of N,N-dimethyl-6-sulfonylcyclohexa-2,4-diene-1-sulfonamide?
The InChIKey is GDXPAZQWMLUIFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO4S2/c1-9(2)15(12,13)8-6-4-3-5-7(8)14(10)11/h3-6,8H,1-2H3.
What are the key properties of N,N-dimethyl-6-sulfonylcyclohexa-2,4-diene-1-sulfonamide?
N,N-dimethyl-6-sulfonylcyclohexa-2,4-diene-1-sulfonamide has a molecular weight of 249.31 g/mol, XLogP of -0.58, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-6-sulfonylcyclohexa-2,4-diene-1-sulfonamide is sourced from PubChem (CID 175984986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).