N-[4-[(2,6-difluorophenyl)sulfonylamino]butyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

C18H20F2N2O6S2 — CID 25243786

IUPACN-[4-[(2,6-difluorophenyl)sulfonylamino]butyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESO=S(=O)(NCCCCNS(=O)(=O)c1c(F)cccc1F)c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H20F2N2O6S2/c19-14-4-3-5-15(20)18(14)30(25,26)22-9-2-1-8-21-29(23,24)13-6-7-16-17(12-13)28-11-10-27-16/h3-7,12,21-22H,1-2,8-11H2
InChIKeyVKISUPQZQYQECK-UHFFFAOYSA-N
MW462.50 g/mol
LogP1.77
Rot. Bonds9

About N-[4-[(2,6-difluorophenyl)sulfonylamino]butyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

N-[4-[(2,6-difluorophenyl)sulfonylamino]butyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (PubChem CID 25243786) has the molecular formula C18H20F2N2O6S2 and a molecular weight of 462.50 g/mol. Its IUPAC name is N-[4-[(2,6-difluorophenyl)sulfonylamino]butyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.

Molecular Properties

Compound NameN-[4-[(2,6-difluorophenyl)sulfonylamino]butyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
PubChem CID25243786
Molecular FormulaC18H20F2N2O6S2
Molecular Weight462.50 g/mol
Exact Mass462.07
IUPAC NameN-[4-[(2,6-difluorophenyl)sulfonylamino]butyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESO=S(=O)(NCCCCNS(=O)(=O)c1c(F)cccc1F)c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H20F2N2O6S2/c19-14-4-3-5-15(20)18(14)30(25,26)22-9-2-1-8-21-29(23,24)13-6-7-16-17(12-13)28-11-10-27-16/h3-7,12,21-22H,1-2,8-11H2
InChIKeyVKISUPQZQYQECK-UHFFFAOYSA-N
XLogP1.77
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.50
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(2,3-Dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-((4-methoxyphenyl)sulfonyl)piperazine
CID 650361
1-((2,6-Difluorophenyl)sulfonyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine
CID 25210493
2,3-Dihydro-1,4-benzodioxine-6-sulfonamide
CID 2769942
(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
1,4-Bis(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine
CID 24420500
1-(2,3-Dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-(3-methoxyphenyl)sulfonylpiperazine
CID 25243709
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

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2,6-difluorophenyl)sulfonylamino]butyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The IUPAC name of N-[4-[(2,6-difluorophenyl)sulfonylamino]butyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (CID 25243786) is N-[4-[(2,6-difluorophenyl)sulfonylamino]butyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.
What is the SMILES notation for N-[4-[(2,6-difluorophenyl)sulfonylamino]butyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The canonical SMILES for N-[4-[(2,6-difluorophenyl)sulfonylamino]butyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is O=S(=O)(NCCCCNS(=O)(=O)c1c(F)cccc1F)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[4-[(2,6-difluorophenyl)sulfonylamino]butyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The InChIKey is VKISUPQZQYQECK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F2N2O6S2/c19-14-4-3-5-15(20)18(14)30(25,26)22-9-2-1-8-21-29(23,24)13-6-7-16-17(12-13)28-11-10-27-16/h3-7,12,21-22H,1-2,8-11H2.
What are the key properties of N-[4-[(2,6-difluorophenyl)sulfonylamino]butyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
N-[4-[(2,6-difluorophenyl)sulfonylamino]butyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide has a molecular weight of 462.50 g/mol, XLogP of 1.77, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2,6-difluorophenyl)sulfonylamino]butyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is sourced from PubChem (CID 25243786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).