5-[5-(trifluoromethyl)thiophen-3-yl]sulfonyl-1,2,5-thiadiazepane 1,1-dioxide

C9H11F3N2O4S3 — CID 155957704

IUPAC5-[5-(trifluoromethyl)thiophen-3-yl]sulfonyl-1,2,5-thiadiazepane 1,1-dioxide
SMILESO=S1(=O)CCN(S(=O)(=O)c2csc(C(F)(F)F)c2)CCN1
InChIInChI=1S/C9H11F3N2O4S3/c10-9(11,12)8-5-7(6-19-8)21(17,18)14-2-1-13-20(15,16)4-3-14/h5-6,13H,1-4H2
InChIKeyMZZMKFZVOQWVRY-UHFFFAOYSA-N
MW364.39 g/mol
LogP0.69
Rot. Bonds2

About 5-[5-(trifluoromethyl)thiophen-3-yl]sulfonyl-1,2,5-thiadiazepane 1,1-dioxide

5-[5-(trifluoromethyl)thiophen-3-yl]sulfonyl-1,2,5-thiadiazepane 1,1-dioxide (PubChem CID 155957704) has the molecular formula C9H11F3N2O4S3 and a molecular weight of 364.39 g/mol. Its IUPAC name is 5-[5-(trifluoromethyl)thiophen-3-yl]sulfonyl-1,2,5-thiadiazepane 1,1-dioxide.

Molecular Properties

Compound Name5-[5-(trifluoromethyl)thiophen-3-yl]sulfonyl-1,2,5-thiadiazepane 1,1-dioxide
PubChem CID155957704
Molecular FormulaC9H11F3N2O4S3
Molecular Weight364.39 g/mol
Exact Mass363.98
IUPAC Name5-[5-(trifluoromethyl)thiophen-3-yl]sulfonyl-1,2,5-thiadiazepane 1,1-dioxide
SMILESO=S1(=O)CCN(S(=O)(=O)c2csc(C(F)(F)F)c2)CCN1
InChIInChI=1S/C9H11F3N2O4S3/c10-9(11,12)8-5-7(6-19-8)21(17,18)14-2-1-13-20(15,16)4-3-14/h5-6,13H,1-4H2
InChIKeyMZZMKFZVOQWVRY-UHFFFAOYSA-N
XLogP0.69
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.39
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(2,2-difluoro-1,3-benzodioxol-5-yl)sulfonyl]-1,2,5-thiadiazepane 1,1-dioxide
CID 155959445
1-[3-chloro-4-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 2452153
methyl 4-piperazin-1-ylsulfonylthiophene-2-carboxylate;hydrochloride
CID 119961681
1-(5-propan-2-ylthiophen-3-yl)sulfonylpiperidin-4-ol
CID 138531761
5-(1-chloroisoquinolin-5-yl)sulfonyl-1,2,5-thiadiazepane 1,1-dioxide
CID 155960291
4-[4-methyl-3-(trifluoromethyl)phenyl]sulfonylthiomorpholine
CID 52821226
[1-(benzenesulfonyl)cyclopropyl]-(1,1-dioxo-1,2,5-thiadiazepan-5-yl)methanone
CID 155959416
5-piperazin-1-ylsulfonyl-2-(trifluoromethyl)benzonitrile;hydrochloride
CID 120999057
4-(4-tert-butylphenyl)sulfonyl-1,4-thiazinane 1,1-dioxide
CID 91029877
1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 697906
N-tert-butyl-4-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide
CID 6503315
2-[5-(chloromethyl)thiophen-3-yl]sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 79937168

Frequently Asked Questions

What is the IUPAC name of 5-[5-(trifluoromethyl)thiophen-3-yl]sulfonyl-1,2,5-thiadiazepane 1,1-dioxide?
The IUPAC name of 5-[5-(trifluoromethyl)thiophen-3-yl]sulfonyl-1,2,5-thiadiazepane 1,1-dioxide (CID 155957704) is 5-[5-(trifluoromethyl)thiophen-3-yl]sulfonyl-1,2,5-thiadiazepane 1,1-dioxide.
What is the SMILES notation for 5-[5-(trifluoromethyl)thiophen-3-yl]sulfonyl-1,2,5-thiadiazepane 1,1-dioxide?
The canonical SMILES for 5-[5-(trifluoromethyl)thiophen-3-yl]sulfonyl-1,2,5-thiadiazepane 1,1-dioxide is O=S1(=O)CCN(S(=O)(=O)c2csc(C(F)(F)F)c2)CCN1.
What is the InChIKey of 5-[5-(trifluoromethyl)thiophen-3-yl]sulfonyl-1,2,5-thiadiazepane 1,1-dioxide?
The InChIKey is MZZMKFZVOQWVRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2O4S3/c10-9(11,12)8-5-7(6-19-8)21(17,18)14-2-1-13-20(15,16)4-3-14/h5-6,13H,1-4H2.
What are the key properties of 5-[5-(trifluoromethyl)thiophen-3-yl]sulfonyl-1,2,5-thiadiazepane 1,1-dioxide?
5-[5-(trifluoromethyl)thiophen-3-yl]sulfonyl-1,2,5-thiadiazepane 1,1-dioxide has a molecular weight of 364.39 g/mol, XLogP of 0.69, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(trifluoromethyl)thiophen-3-yl]sulfonyl-1,2,5-thiadiazepane 1,1-dioxide is sourced from PubChem (CID 155957704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).