1-cyclohexa-1,3-dien-1-yl-N-methylmethanesulfonamide

C8H13NO2S — CID 122499368

IUPAC1-cyclohexa-1,3-dien-1-yl-N-methylmethanesulfonamide
SMILESCNS(=O)(=O)CC1=CC=CCC1
InChIInChI=1S/C8H13NO2S/c1-9-12(10,11)7-8-5-3-2-4-6-8/h2-3,5,9H,4,6-7H2,1H3
InChIKeyRZGQKIGWFDPFLU-UHFFFAOYSA-N
MW187.26 g/mol
LogP0.81
Rot. Bonds3

About 1-cyclohexa-1,3-dien-1-yl-N-methylmethanesulfonamide

1-cyclohexa-1,3-dien-1-yl-N-methylmethanesulfonamide (PubChem CID 122499368) has the molecular formula C8H13NO2S and a molecular weight of 187.26 g/mol. Its IUPAC name is 1-cyclohexa-1,3-dien-1-yl-N-methylmethanesulfonamide.

Molecular Properties

Compound Name1-cyclohexa-1,3-dien-1-yl-N-methylmethanesulfonamide
PubChem CID122499368
Molecular FormulaC8H13NO2S
Molecular Weight187.26 g/mol
Exact Mass187.07
IUPAC Name1-cyclohexa-1,3-dien-1-yl-N-methylmethanesulfonamide
SMILESCNS(=O)(=O)CC1=CC=CCC1
InChIInChI=1S/C8H13NO2S/c1-9-12(10,11)7-8-5-3-2-4-6-8/h2-3,5,9H,4,6-7H2,1H3
InChIKeyRZGQKIGWFDPFLU-UHFFFAOYSA-N
XLogP0.81
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.26
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexa-1,3-dien-1-yl-N-methylmethanesulfonamide?
The IUPAC name of 1-cyclohexa-1,3-dien-1-yl-N-methylmethanesulfonamide (CID 122499368) is 1-cyclohexa-1,3-dien-1-yl-N-methylmethanesulfonamide.
What is the SMILES notation for 1-cyclohexa-1,3-dien-1-yl-N-methylmethanesulfonamide?
The canonical SMILES for 1-cyclohexa-1,3-dien-1-yl-N-methylmethanesulfonamide is CNS(=O)(=O)CC1=CC=CCC1.
What is the InChIKey of 1-cyclohexa-1,3-dien-1-yl-N-methylmethanesulfonamide?
The InChIKey is RZGQKIGWFDPFLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO2S/c1-9-12(10,11)7-8-5-3-2-4-6-8/h2-3,5,9H,4,6-7H2,1H3.
What are the key properties of 1-cyclohexa-1,3-dien-1-yl-N-methylmethanesulfonamide?
1-cyclohexa-1,3-dien-1-yl-N-methylmethanesulfonamide has a molecular weight of 187.26 g/mol, XLogP of 0.81, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexa-1,3-dien-1-yl-N-methylmethanesulfonamide is sourced from PubChem (CID 122499368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).