N-(2-methylcyclohexa-2,4-dien-1-yl)methanesulfonamide

C8H13NO2S — CID 89299027

IUPACN-(2-methylcyclohexa-2,4-dien-1-yl)methanesulfonamide
SMILESCC1=CC=CCC1NS(C)(=O)=O
InChIInChI=1S/C8H13NO2S/c1-7-5-3-4-6-8(7)9-12(2,10)11/h3-5,8-9H,6H2,1-2H3
InChIKeyHTOVEEWCMQXZJU-UHFFFAOYSA-N
MW187.26 g/mol
LogP0.81
Rot. Bonds2

About N-(2-methylcyclohexa-2,4-dien-1-yl)methanesulfonamide

N-(2-methylcyclohexa-2,4-dien-1-yl)methanesulfonamide (PubChem CID 89299027) has the molecular formula C8H13NO2S and a molecular weight of 187.26 g/mol. Its IUPAC name is N-(2-methylcyclohexa-2,4-dien-1-yl)methanesulfonamide.

Molecular Properties

Compound NameN-(2-methylcyclohexa-2,4-dien-1-yl)methanesulfonamide
PubChem CID89299027
Molecular FormulaC8H13NO2S
Molecular Weight187.26 g/mol
Exact Mass187.07
IUPAC NameN-(2-methylcyclohexa-2,4-dien-1-yl)methanesulfonamide
SMILESCC1=CC=CCC1NS(C)(=O)=O
InChIInChI=1S/C8H13NO2S/c1-7-5-3-4-6-8(7)9-12(2,10)11/h3-5,8-9H,6H2,1-2H3
InChIKeyHTOVEEWCMQXZJU-UHFFFAOYSA-N
XLogP0.81
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
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 N-(2-methylcyclohexa-2,4-dien-1-yl)methanesulfonamide?
The IUPAC name of N-(2-methylcyclohexa-2,4-dien-1-yl)methanesulfonamide (CID 89299027) is N-(2-methylcyclohexa-2,4-dien-1-yl)methanesulfonamide.
What is the SMILES notation for N-(2-methylcyclohexa-2,4-dien-1-yl)methanesulfonamide?
The canonical SMILES for N-(2-methylcyclohexa-2,4-dien-1-yl)methanesulfonamide is CC1=CC=CCC1NS(C)(=O)=O.
What is the InChIKey of N-(2-methylcyclohexa-2,4-dien-1-yl)methanesulfonamide?
The InChIKey is HTOVEEWCMQXZJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO2S/c1-7-5-3-4-6-8(7)9-12(2,10)11/h3-5,8-9H,6H2,1-2H3.
What are the key properties of N-(2-methylcyclohexa-2,4-dien-1-yl)methanesulfonamide?
N-(2-methylcyclohexa-2,4-dien-1-yl)methanesulfonamide has a molecular weight of 187.26 g/mol, XLogP of 0.81, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylcyclohexa-2,4-dien-1-yl)methanesulfonamide is sourced from PubChem (CID 89299027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).