N-[[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)azetidin-3-yl]methyl]-2,6-difluorobenzenesulfonamide

C18H18F2N2O6S2 — CID 25243778

IUPACN-[[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)azetidin-3-yl]methyl]-2,6-difluorobenzenesulfonamide
SMILESO=S(=O)(NCC1CN(S(=O)(=O)c2ccc3c(c2)OCCO3)C1)c1c(F)cccc1F
InChIInChI=1S/C18H18F2N2O6S2/c19-14-2-1-3-15(20)18(14)29(23,24)21-9-12-10-22(11-12)30(25,26)13-4-5-16-17(8-13)28-7-6-27-16/h1-5,8,12,21H,6-7,9-11H2
InChIKeyIGXWYLBNMQLMCN-UHFFFAOYSA-N
MW460.48 g/mol
LogP1.34
Rot. Bonds6

About N-[[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)azetidin-3-yl]methyl]-2,6-difluorobenzenesulfonamide

N-[[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)azetidin-3-yl]methyl]-2,6-difluorobenzenesulfonamide (PubChem CID 25243778) has the molecular formula C18H18F2N2O6S2 and a molecular weight of 460.48 g/mol. Its IUPAC name is N-[[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)azetidin-3-yl]methyl]-2,6-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)azetidin-3-yl]methyl]-2,6-difluorobenzenesulfonamide
PubChem CID25243778
Molecular FormulaC18H18F2N2O6S2
Molecular Weight460.48 g/mol
Exact Mass460.06
IUPAC NameN-[[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)azetidin-3-yl]methyl]-2,6-difluorobenzenesulfonamide
SMILESO=S(=O)(NCC1CN(S(=O)(=O)c2ccc3c(c2)OCCO3)C1)c1c(F)cccc1F
InChIInChI=1S/C18H18F2N2O6S2/c19-14-2-1-3-15(20)18(14)29(23,24)21-9-12-10-22(11-12)30(25,26)13-4-5-16-17(8-13)28-7-6-27-16/h1-5,8,12,21H,6-7,9-11H2
InChIKeyIGXWYLBNMQLMCN-UHFFFAOYSA-N
XLogP1.34
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.48
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)azetidin-3-amine
CID 63767552
N-[1-(2,6-difluorophenyl)sulfonylpyrrolidin-3-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 25243785
N-[1-(2,6-difluorophenyl)sulfonylpiperidin-4-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 25243774
1-(2,6-difluorophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine
CID 113081310
1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-N-methylmethanamine
CID 119978298
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N,N-dimethylazetidin-3-amine
CID 154859885
N-[(1-propan-2-ylpiperidin-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 16887535
1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-3-yl]-N-methylmethanamine;hydrochloride
CID 119961182
N-[[1-(1,1,1,3,3,3-hexafluoropropan-2-yl)piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 157267922
2-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidin-3-yl]ethanol
CID 115744951
3-(2-bromoethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine
CID 114801835
(3aR,6aS)-5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
CID 120665392

Frequently Asked Questions

What is the IUPAC name of N-[[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)azetidin-3-yl]methyl]-2,6-difluorobenzenesulfonamide?
The IUPAC name of N-[[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)azetidin-3-yl]methyl]-2,6-difluorobenzenesulfonamide (CID 25243778) is N-[[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)azetidin-3-yl]methyl]-2,6-difluorobenzenesulfonamide.
What is the SMILES notation for N-[[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)azetidin-3-yl]methyl]-2,6-difluorobenzenesulfonamide?
The canonical SMILES for N-[[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)azetidin-3-yl]methyl]-2,6-difluorobenzenesulfonamide is O=S(=O)(NCC1CN(S(=O)(=O)c2ccc3c(c2)OCCO3)C1)c1c(F)cccc1F.
What is the InChIKey of N-[[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)azetidin-3-yl]methyl]-2,6-difluorobenzenesulfonamide?
The InChIKey is IGXWYLBNMQLMCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F2N2O6S2/c19-14-2-1-3-15(20)18(14)29(23,24)21-9-12-10-22(11-12)30(25,26)13-4-5-16-17(8-13)28-7-6-27-16/h1-5,8,12,21H,6-7,9-11H2.
What are the key properties of N-[[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)azetidin-3-yl]methyl]-2,6-difluorobenzenesulfonamide?
N-[[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)azetidin-3-yl]methyl]-2,6-difluorobenzenesulfonamide has a molecular weight of 460.48 g/mol, XLogP of 1.34, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)azetidin-3-yl]methyl]-2,6-difluorobenzenesulfonamide is sourced from PubChem (CID 25243778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).