N-[[1-(2,6-difluorophenyl)sulfonylazetidin-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

C18H18F2N2O6S2 — CID 25243779

IUPACN-[[1-(2,6-difluorophenyl)sulfonylazetidin-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESO=S(=O)(NCC1CN(S(=O)(=O)c2c(F)cccc2F)C1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H18F2N2O6S2/c19-14-2-1-3-15(20)18(14)30(25,26)22-10-12(11-22)9-21-29(23,24)13-4-5-16-17(8-13)28-7-6-27-16/h1-5,8,12,21H,6-7,9-11H2
InChIKeyDPFIYYDYFQJIPD-UHFFFAOYSA-N
MW460.48 g/mol
LogP1.34
Rot. Bonds6

About N-[[1-(2,6-difluorophenyl)sulfonylazetidin-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

N-[[1-(2,6-difluorophenyl)sulfonylazetidin-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (PubChem CID 25243779) has the molecular formula C18H18F2N2O6S2 and a molecular weight of 460.48 g/mol. Its IUPAC name is N-[[1-(2,6-difluorophenyl)sulfonylazetidin-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.

Molecular Properties

Compound NameN-[[1-(2,6-difluorophenyl)sulfonylazetidin-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
PubChem CID25243779
Molecular FormulaC18H18F2N2O6S2
Molecular Weight460.48 g/mol
Exact Mass460.06
IUPAC NameN-[[1-(2,6-difluorophenyl)sulfonylazetidin-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESO=S(=O)(NCC1CN(S(=O)(=O)c2c(F)cccc2F)C1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H18F2N2O6S2/c19-14-2-1-3-15(20)18(14)30(25,26)22-10-12(11-22)9-21-29(23,24)13-4-5-16-17(8-13)28-7-6-27-16/h1-5,8,12,21H,6-7,9-11H2
InChIKeyDPFIYYDYFQJIPD-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-((2,6-Difluorophenyl)sulfonyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine
CID 25210493
(2R)-1-(2,6-difluorophenyl)sulfonyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-methylpiperazine
CID 25243730
N-[1-(2,6-difluorophenyl)sulfonyl-3-pyrrolidinyl]-2,3-dihydro-1,4-benzodioxin-6-sulfonamide
CID 25243785
N-(2-phenylsulfanylethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 2897360
1-((2,3-Dihydrobenzo[b][1,4]dioxin-6-yl)sulfonyl)-4-((3-fluorophenyl)sulfonyl)piperazine
CID 2460181
1-(2,3-Dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-(2-fluorophenyl)sulfonylpiperazine
CID 25243710
1-(Benzenesulfonyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine
CID 25243713
1-(2,3-Dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-(4-fluorophenyl)sulfonylpiperazine
CID 25243714
1-(2,4-Difluorophenyl)sulfonyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine
CID 25243715
1-(2,3-Dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-(2,4,5-trifluorophenyl)sulfonylpiperazine
CID 25243716
1-(2,6-difluorophenyl)sulfonyl-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazine
CID 25243721
(2S)-4-(2,6-difluorophenyl)sulfonyl-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-methylpiperazine
CID 25243735

Frequently Asked Questions

What is the IUPAC name of N-[[1-(2,6-difluorophenyl)sulfonylazetidin-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The IUPAC name of N-[[1-(2,6-difluorophenyl)sulfonylazetidin-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (CID 25243779) is N-[[1-(2,6-difluorophenyl)sulfonylazetidin-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.
What is the SMILES notation for N-[[1-(2,6-difluorophenyl)sulfonylazetidin-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The canonical SMILES for N-[[1-(2,6-difluorophenyl)sulfonylazetidin-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is O=S(=O)(NCC1CN(S(=O)(=O)c2c(F)cccc2F)C1)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[[1-(2,6-difluorophenyl)sulfonylazetidin-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The InChIKey is DPFIYYDYFQJIPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F2N2O6S2/c19-14-2-1-3-15(20)18(14)30(25,26)22-10-12(11-22)9-21-29(23,24)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-(2,6-difluorophenyl)sulfonylazetidin-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
N-[[1-(2,6-difluorophenyl)sulfonylazetidin-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide 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-(2,6-difluorophenyl)sulfonylazetidin-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is sourced from PubChem (CID 25243779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).