N-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]methanesulfonamide

C13H17NO4S — CID 91173887

IUPACN-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]methanesulfonamide
SMILESCS(=O)(=O)NC(CC1=CC=CCC1)C1=COC=CO1
InChIInChI=1S/C13H17NO4S/c1-19(15,16)14-12(13-10-17-7-8-18-13)9-11-5-3-2-4-6-11/h2-3,5,7-8,10,12,14H,4,6,9H2,1H3
InChIKeyBHYONSDVHHWOPA-UHFFFAOYSA-N
MW283.35 g/mol
LogP1.93
Rot. Bonds5

About N-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]methanesulfonamide

N-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]methanesulfonamide (PubChem CID 91173887) has the molecular formula C13H17NO4S and a molecular weight of 283.35 g/mol. Its IUPAC name is N-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]methanesulfonamide
PubChem CID91173887
Molecular FormulaC13H17NO4S
Molecular Weight283.35 g/mol
Exact Mass283.09
IUPAC NameN-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]methanesulfonamide
SMILESCS(=O)(=O)NC(CC1=CC=CCC1)C1=COC=CO1
InChIInChI=1S/C13H17NO4S/c1-19(15,16)14-12(13-10-17-7-8-18-13)9-11-5-3-2-4-6-11/h2-3,5,7-8,10,12,14H,4,6,9H2,1H3
InChIKeyBHYONSDVHHWOPA-UHFFFAOYSA-N
XLogP1.93
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-Cyclohexa-1,3-dien-1-yl-1-(sulfinatoamino)ethyl]-1,4-dioxine
CID 90742576
2-[2-Cyclohexa-1,3-dien-1-yl-1-(sulfinoamino)ethyl]-1,4-dioxine
CID 90742577

Frequently Asked Questions

What is the IUPAC name of N-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]methanesulfonamide?
The IUPAC name of N-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]methanesulfonamide (CID 91173887) is N-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]methanesulfonamide.
What is the SMILES notation for N-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]methanesulfonamide?
The canonical SMILES for N-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]methanesulfonamide is CS(=O)(=O)NC(CC1=CC=CCC1)C1=COC=CO1.
What is the InChIKey of N-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]methanesulfonamide?
The InChIKey is BHYONSDVHHWOPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4S/c1-19(15,16)14-12(13-10-17-7-8-18-13)9-11-5-3-2-4-6-11/h2-3,5,7-8,10,12,14H,4,6,9H2,1H3.
What are the key properties of N-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]methanesulfonamide?
N-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]methanesulfonamide has a molecular weight of 283.35 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]methanesulfonamide is sourced from PubChem (CID 91173887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).