1-(2,6-difluorophenyl)sulfonyl-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazine

C19H20F2N2O6S2 — CID 25243721

IUPAC1-(2,6-difluorophenyl)sulfonyl-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazine
SMILESO=S(=O)(c1ccc2c(c1)OCCCO2)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1
InChIInChI=1S/C19H20F2N2O6S2/c20-15-3-1-4-16(21)19(15)31(26,27)23-9-7-22(8-10-23)30(24,25)14-5-6-17-18(13-14)29-12-2-11-28-17/h1,3-6,13H,2,7-12H2
InChIKeyCDORNJFFLVOQTD-UHFFFAOYSA-N
MW474.51 g/mol
LogP1.82
Rot. Bonds4

About 1-(2,6-difluorophenyl)sulfonyl-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazine

1-(2,6-difluorophenyl)sulfonyl-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazine (PubChem CID 25243721) has the molecular formula C19H20F2N2O6S2 and a molecular weight of 474.51 g/mol. Its IUPAC name is 1-(2,6-difluorophenyl)sulfonyl-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazine.

Molecular Properties

Compound Name1-(2,6-difluorophenyl)sulfonyl-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazine
PubChem CID25243721
Molecular FormulaC19H20F2N2O6S2
Molecular Weight474.51 g/mol
Exact Mass474.07
IUPAC Name1-(2,6-difluorophenyl)sulfonyl-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazine
SMILESO=S(=O)(c1ccc2c(c1)OCCCO2)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1
InChIInChI=1S/C19H20F2N2O6S2/c20-15-3-1-4-16(21)19(15)31(26,27)23-9-7-22(8-10-23)30(24,25)14-5-6-17-18(13-14)29-12-2-11-28-17/h1,3-6,13H,2,7-12H2
InChIKeyCDORNJFFLVOQTD-UHFFFAOYSA-N
XLogP1.82
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.51
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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
Sb-756050
CID 1520267
Dasa-23
CID 25243725
(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
1-(2,3-Dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-propylpiperazine
CID 2455954
1-Ethyl-4-((4-(2-methoxyphenoxy)phenyl)sulfonyl)piperazine
CID 1190535
1-(2,3-Dihydro-benzo[1,4]dioxine-6-sulfonyl)-4-(toluene-4-sulfonyl)-piperazine
CID 644661
1-(2,3-Dihydro-benzo[1,4]dioxine-6-sulfonyl)-4-(toluene-4-sulfonyl)-[1,4]diazepane
CID 647117
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

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-difluorophenyl)sulfonyl-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazine?
The IUPAC name of 1-(2,6-difluorophenyl)sulfonyl-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazine (CID 25243721) is 1-(2,6-difluorophenyl)sulfonyl-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazine.
What is the SMILES notation for 1-(2,6-difluorophenyl)sulfonyl-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazine?
The canonical SMILES for 1-(2,6-difluorophenyl)sulfonyl-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazine is O=S(=O)(c1ccc2c(c1)OCCCO2)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1.
What is the InChIKey of 1-(2,6-difluorophenyl)sulfonyl-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazine?
The InChIKey is CDORNJFFLVOQTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F2N2O6S2/c20-15-3-1-4-16(21)19(15)31(26,27)23-9-7-22(8-10-23)30(24,25)14-5-6-17-18(13-14)29-12-2-11-28-17/h1,3-6,13H,2,7-12H2.
What are the key properties of 1-(2,6-difluorophenyl)sulfonyl-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazine?
1-(2,6-difluorophenyl)sulfonyl-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazine has a molecular weight of 474.51 g/mol, XLogP of 1.82, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-difluorophenyl)sulfonyl-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazine is sourced from PubChem (CID 25243721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).