5-[(2,2-difluoro-1,3-benzodioxol-5-yl)sulfonyl]-1,2,5-thiadiazepane 1,1-dioxide

C11H12F2N2O6S2 — CID 155959445

IUPAC5-[(2,2-difluoro-1,3-benzodioxol-5-yl)sulfonyl]-1,2,5-thiadiazepane 1,1-dioxide
SMILESO=S1(=O)CCN(S(=O)(=O)c2ccc3c(c2)OC(F)(F)O3)CCN1
InChIInChI=1S/C11H12F2N2O6S2/c12-11(13)20-9-2-1-8(7-10(9)21-11)23(18,19)15-4-3-14-22(16,17)6-5-15/h1-2,7,14H,3-6H2
InChIKeyAIVUOXFZUYQJTF-UHFFFAOYSA-N
MW370.36 g/mol
LogP-0.07
Rot. Bonds2

About 5-[(2,2-difluoro-1,3-benzodioxol-5-yl)sulfonyl]-1,2,5-thiadiazepane 1,1-dioxide

5-[(2,2-difluoro-1,3-benzodioxol-5-yl)sulfonyl]-1,2,5-thiadiazepane 1,1-dioxide (PubChem CID 155959445) has the molecular formula C11H12F2N2O6S2 and a molecular weight of 370.36 g/mol. Its IUPAC name is 5-[(2,2-difluoro-1,3-benzodioxol-5-yl)sulfonyl]-1,2,5-thiadiazepane 1,1-dioxide.

Molecular Properties

Compound Name5-[(2,2-difluoro-1,3-benzodioxol-5-yl)sulfonyl]-1,2,5-thiadiazepane 1,1-dioxide
PubChem CID155959445
Molecular FormulaC11H12F2N2O6S2
Molecular Weight370.36 g/mol
Exact Mass370.01
IUPAC Name5-[(2,2-difluoro-1,3-benzodioxol-5-yl)sulfonyl]-1,2,5-thiadiazepane 1,1-dioxide
SMILESO=S1(=O)CCN(S(=O)(=O)c2ccc3c(c2)OC(F)(F)O3)CCN1
InChIInChI=1S/C11H12F2N2O6S2/c12-11(13)20-9-2-1-8(7-10(9)21-11)23(18,19)15-4-3-14-22(16,17)6-5-15/h1-2,7,14H,3-6H2
InChIKeyAIVUOXFZUYQJTF-UHFFFAOYSA-N
XLogP-0.07
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.36
LogP ≤ 5-0.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[5-(trifluoromethyl)thiophen-3-yl]sulfonyl-1,2,5-thiadiazepane 1,1-dioxide
CID 155957704
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CID 110721464
2,2-difluoro-1,3-benzodioxole-5-sulfonyl chloride
CID 22500053
N-[1-[(2,2-difluoro-1,3-benzodioxol-5-yl)sulfonyl]piperidin-4-yl]-2,4,6-trimethyl-N-pyridin-2-ylbenzenesulfonamide
CID 86273834
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine;hydrochloride
CID 2758366
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 18272693
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-1,4-diazepane
CID 43362279
3-[1-[(2,2-difluoro-1,3-benzodioxol-5-yl)sulfonyl]piperidin-4-yl]-2-(2,4-difluorophenyl)-5-methylimidazo[4,5-b]pyridine
CID 86272170
2-tert-butyl-7-(4-methylpiperazin-1-yl)sulfonyl-10H-phenoxazine
CID 170632641
2,2,3,3-tetrafluoro-1,4-benzodioxine-6-sulfonamide
CID 124928506
1-[(2,2-diphenyl-1,3-benzodioxol-5-yl)sulfonyl]-4-(2-methoxyphenyl)piperazine
CID 10482055
6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-1,4-benzoxazine
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Frequently Asked Questions

What is the IUPAC name of 5-[(2,2-difluoro-1,3-benzodioxol-5-yl)sulfonyl]-1,2,5-thiadiazepane 1,1-dioxide?
The IUPAC name of 5-[(2,2-difluoro-1,3-benzodioxol-5-yl)sulfonyl]-1,2,5-thiadiazepane 1,1-dioxide (CID 155959445) is 5-[(2,2-difluoro-1,3-benzodioxol-5-yl)sulfonyl]-1,2,5-thiadiazepane 1,1-dioxide.
What is the SMILES notation for 5-[(2,2-difluoro-1,3-benzodioxol-5-yl)sulfonyl]-1,2,5-thiadiazepane 1,1-dioxide?
The canonical SMILES for 5-[(2,2-difluoro-1,3-benzodioxol-5-yl)sulfonyl]-1,2,5-thiadiazepane 1,1-dioxide is O=S1(=O)CCN(S(=O)(=O)c2ccc3c(c2)OC(F)(F)O3)CCN1.
What is the InChIKey of 5-[(2,2-difluoro-1,3-benzodioxol-5-yl)sulfonyl]-1,2,5-thiadiazepane 1,1-dioxide?
The InChIKey is AIVUOXFZUYQJTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2N2O6S2/c12-11(13)20-9-2-1-8(7-10(9)21-11)23(18,19)15-4-3-14-22(16,17)6-5-15/h1-2,7,14H,3-6H2.
What are the key properties of 5-[(2,2-difluoro-1,3-benzodioxol-5-yl)sulfonyl]-1,2,5-thiadiazepane 1,1-dioxide?
5-[(2,2-difluoro-1,3-benzodioxol-5-yl)sulfonyl]-1,2,5-thiadiazepane 1,1-dioxide has a molecular weight of 370.36 g/mol, XLogP of -0.07, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,2-difluoro-1,3-benzodioxol-5-yl)sulfonyl]-1,2,5-thiadiazepane 1,1-dioxide is sourced from PubChem (CID 155959445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).