N-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)methanesulfonamide

C10H15NO2S — CID 90686521

IUPACN-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)methanesulfonamide
SMILESCC1(C)C=CC=C(NS(C)(=O)=O)C=C1
InChIInChI=1S/C10H15NO2S/c1-10(2)7-4-5-9(6-8-10)11-14(3,12)13/h4-8,11H,1-3H3
InChIKeyXHTOBNZCKHTYLB-UHFFFAOYSA-N
MW213.30 g/mol
LogP1.57
Rot. Bonds2

About N-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)methanesulfonamide

N-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)methanesulfonamide (PubChem CID 90686521) has the molecular formula C10H15NO2S and a molecular weight of 213.30 g/mol. Its IUPAC name is N-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)methanesulfonamide.

Molecular Properties

Compound NameN-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)methanesulfonamide
PubChem CID90686521
Molecular FormulaC10H15NO2S
Molecular Weight213.30 g/mol
Exact Mass213.08
IUPAC NameN-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)methanesulfonamide
SMILESCC1(C)C=CC=C(NS(C)(=O)=O)C=C1
InChIInChI=1S/C10H15NO2S/c1-10(2)7-4-5-9(6-8-10)11-14(3,12)13/h4-8,11H,1-3H3
InChIKeyXHTOBNZCKHTYLB-UHFFFAOYSA-N
XLogP1.57
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.30
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)methanesulfonamide?
The IUPAC name of N-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)methanesulfonamide (CID 90686521) is N-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)methanesulfonamide.
What is the SMILES notation for N-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)methanesulfonamide?
The canonical SMILES for N-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)methanesulfonamide is CC1(C)C=CC=C(NS(C)(=O)=O)C=C1.
What is the InChIKey of N-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)methanesulfonamide?
The InChIKey is XHTOBNZCKHTYLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO2S/c1-10(2)7-4-5-9(6-8-10)11-14(3,12)13/h4-8,11H,1-3H3.
What are the key properties of N-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)methanesulfonamide?
N-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)methanesulfonamide has a molecular weight of 213.30 g/mol, XLogP of 1.57, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)methanesulfonamide is sourced from PubChem (CID 90686521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).