N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-methylsulfonyl-N-propylbenzamide

C20H23NO5S — CID 47004602

IUPACN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-methylsulfonyl-N-propylbenzamide
SMILESCCCN(CC1COc2ccccc2O1)C(=O)c1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C20H23NO5S/c1-3-11-21(13-16-14-25-18-9-4-5-10-19(18)26-16)20(22)15-7-6-8-17(12-15)27(2,23)24/h4-10,12,16H,3,11,13-14H2,1-2H3
InChIKeyKJVCTEFRXAWTIP-UHFFFAOYSA-N
MW389.47 g/mol
LogP2.78
Rot. Bonds6

About N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-methylsulfonyl-N-propylbenzamide

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-methylsulfonyl-N-propylbenzamide (PubChem CID 47004602) has the molecular formula C20H23NO5S and a molecular weight of 389.47 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-methylsulfonyl-N-propylbenzamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-methylsulfonyl-N-propylbenzamide
PubChem CID47004602
Molecular FormulaC20H23NO5S
Molecular Weight389.47 g/mol
Exact Mass389.13
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-methylsulfonyl-N-propylbenzamide
SMILESCCCN(CC1COc2ccccc2O1)C(=O)c1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C20H23NO5S/c1-3-11-21(13-16-14-25-18-9-4-5-10-19(18)26-16)20(22)15-7-6-8-17(12-15)27(2,23)24/h4-10,12,16H,3,11,13-14H2,1-2H3
InChIKeyKJVCTEFRXAWTIP-UHFFFAOYSA-N
XLogP2.78
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.47
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethyl-3-(methylsulfonylmethyl)benzamide
CID 55388537
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(2,3-dihydroindol-1-ylsulfonyl)-N-ethylbenzamide
CID 41253575
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethyl-3-fluorobenzamide
CID 78771786
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-methyl-N-propyl-1,2-oxazole-3-carboxamide
CID 112793607
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-propylpyridine-2-carboxamide
CID 94332608
2-amino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-propylacetamide;hydrochloride
CID 119268330
3-(difluoromethoxy)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylbenzamide
CID 78771763
3-amino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-propylpropanamide;hydrochloride
CID 119268328
N-[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N-methyl-3-methylsulfonylbenzamide
CID 52517187
N-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-N-methyl-3-methylsulfonylbenzamide
CID 51239164
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-oxo-N-propyl-1H-quinoline-4-carboxamide
CID 97027878
2-cyclopentyl-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-propylacetamide
CID 112793656

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-methylsulfonyl-N-propylbenzamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-methylsulfonyl-N-propylbenzamide (CID 47004602) is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-methylsulfonyl-N-propylbenzamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-methylsulfonyl-N-propylbenzamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-methylsulfonyl-N-propylbenzamide is CCCN(CC1COc2ccccc2O1)C(=O)c1cccc(S(C)(=O)=O)c1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-methylsulfonyl-N-propylbenzamide?
The InChIKey is KJVCTEFRXAWTIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO5S/c1-3-11-21(13-16-14-25-18-9-4-5-10-19(18)26-16)20(22)15-7-6-8-17(12-15)27(2,23)24/h4-10,12,16H,3,11,13-14H2,1-2H3.
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-methylsulfonyl-N-propylbenzamide?
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-methylsulfonyl-N-propylbenzamide has a molecular weight of 389.47 g/mol, XLogP of 2.78, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-methylsulfonyl-N-propylbenzamide is sourced from PubChem (CID 47004602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).