N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonamide

C19H25NO5S — CID 75413715

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonamide
SMILESCC1(C)C2CCC1(CS(=O)(=O)NCc1ccc3c(c1)OCCO3)C(=O)C2
InChIInChI=1S/C19H25NO5S/c1-18(2)14-5-6-19(18,17(21)10-14)12-26(22,23)20-11-13-3-4-15-16(9-13)25-8-7-24-15/h3-4,9,14,20H,5-8,10-12H2,1-2H3
InChIKeyKRAZCWORYOXZTK-UHFFFAOYSA-N
MW379.48 g/mol
LogP2.27
Rot. Bonds5

About N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonamide

N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonamide (PubChem CID 75413715) has the molecular formula C19H25NO5S and a molecular weight of 379.48 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonamide
PubChem CID75413715
Molecular FormulaC19H25NO5S
Molecular Weight379.48 g/mol
Exact Mass379.15
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonamide
SMILESCC1(C)C2CCC1(CS(=O)(=O)NCc1ccc3c(c1)OCCO3)C(=O)C2
InChIInChI=1S/C19H25NO5S/c1-18(2)14-5-6-19(18,17(21)10-14)12-26(22,23)20-11-13-3-4-15-16(9-13)25-8-7-24-15/h3-4,9,14,20H,5-8,10-12H2,1-2H3
InChIKeyKRAZCWORYOXZTK-UHFFFAOYSA-N
XLogP2.27
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.48
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-[[4-(trifluoromethyl)phenyl]methyl]methanesulfonamide
CID 7222198
N-[2-(4-chlorophenyl)ethyl]-1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide
CID 2422576
1-[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)methanesulfonamide
CID 97415051
1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-[(5-thiophen-3-yl-3-pyridinyl)methyl]methanesulfonamide
CID 90628117
1-[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-(2-pyridin-4-ylethyl)methanesulfonamide
CID 124631888
N-(3-butoxypropyl)-1-[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide
CID 2422571
1-[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-[(2-ethyl-1,3-thiazol-4-yl)methyl]methanesulfonamide
CID 164642997
1-[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]methanesulfonamide
CID 97427326
1-[(1R,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]methanesulfonamide
CID 98193288
1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-(thiolan-3-ylmethyl)methanesulfonamide
CID 170691522
1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-(2,4-dimethylphenyl)methanesulfonamide
CID 730440
1-[(1R,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-[2-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)ethyl]methanesulfonamide
CID 23314693

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonamide (CID 75413715) is N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonamide is CC1(C)C2CCC1(CS(=O)(=O)NCc1ccc3c(c1)OCCO3)C(=O)C2.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonamide?
The InChIKey is KRAZCWORYOXZTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO5S/c1-18(2)14-5-6-19(18,17(21)10-14)12-26(22,23)20-11-13-3-4-15-16(9-13)25-8-7-24-15/h3-4,9,14,20H,5-8,10-12H2,1-2H3.
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonamide?
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonamide has a molecular weight of 379.48 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonamide is sourced from PubChem (CID 75413715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).