2-[(3-fluorophenyl)methyl]-7,7-dimethyl-1,2,5-thiadiazepane 1,1-dioxide

C13H19FN2O2S — CID 115101189

IUPAC2-[(3-fluorophenyl)methyl]-7,7-dimethyl-1,2,5-thiadiazepane 1,1-dioxide
SMILESCC1(C)CNCCN(Cc2cccc(F)c2)S1(=O)=O
InChIInChI=1S/C13H19FN2O2S/c1-13(2)10-15-6-7-16(19(13,17)18)9-11-4-3-5-12(14)8-11/h3-5,8,15H,6-7,9-10H2,1-2H3
InChIKeyOXXQFFKLKBUKCU-UHFFFAOYSA-N
MW286.37 g/mol
LogP1.34
Rot. Bonds2

About 2-[(3-fluorophenyl)methyl]-7,7-dimethyl-1,2,5-thiadiazepane 1,1-dioxide

2-[(3-fluorophenyl)methyl]-7,7-dimethyl-1,2,5-thiadiazepane 1,1-dioxide (PubChem CID 115101189) has the molecular formula C13H19FN2O2S and a molecular weight of 286.37 g/mol. Its IUPAC name is 2-[(3-fluorophenyl)methyl]-7,7-dimethyl-1,2,5-thiadiazepane 1,1-dioxide.

Molecular Properties

Compound Name2-[(3-fluorophenyl)methyl]-7,7-dimethyl-1,2,5-thiadiazepane 1,1-dioxide
PubChem CID115101189
Molecular FormulaC13H19FN2O2S
Molecular Weight286.37 g/mol
Exact Mass286.12
IUPAC Name2-[(3-fluorophenyl)methyl]-7,7-dimethyl-1,2,5-thiadiazepane 1,1-dioxide
SMILESCC1(C)CNCCN(Cc2cccc(F)c2)S1(=O)=O
InChIInChI=1S/C13H19FN2O2S/c1-13(2)10-15-6-7-16(19(13,17)18)9-11-4-3-5-12(14)8-11/h3-5,8,15H,6-7,9-10H2,1-2H3
InChIKeyOXXQFFKLKBUKCU-UHFFFAOYSA-N
XLogP1.34
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[(3-fluorophenyl)methyl]-7,7-dimethyl-1,2,5-thiadiazepane 1,1-dioxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(3-fluorophenyl)methyl]piperazine;dihydrochloride
CID 53422102
2-ethyl-1-[(3-fluorophenyl)methyl]piperazine
CID 63602697
2-[(3-fluorophenyl)methyl]-2,7-diazaspiro[4.4]nonan-1-one;hydrochloride
CID 155852318
2-[(3-fluorophenyl)methyl]-2,7-diazaspiro[4.4]nonane
CID 82038611
3-[(1,1-dioxo-1,2,5-thiadiazepan-2-yl)methyl]phenol
CID 115101053
4-[(3-fluorophenyl)methyl]-3,3-dimethyl-1,4-diazaspiro[5.5]undecane
CID 64875900
1-[(3-fluorophenyl)methyl]-5-(3-methylpyrrolidin-3-yl)imidazole
CID 114717837
2-[(2-fluorophenyl)methyl]-6-[(3-fluorophenyl)methyl]-1,2,6-thiadiazinane 1,1-dioxide
CID 46279743
2-ethyl-1-[(3-fluorophenyl)methyl]-5,5-dimethylpiperazine
CID 64837932
1-[(3-fluorophenyl)methyl]-2-pyridin-4-ylpiperazine
CID 120910880
1-[(3-fluorophenyl)methyl]-3,6,6-trimethylpiperazine-2,5-dione
CID 64875476
2-[(3-fluorophenyl)methyl]-2,4,4-trimethyl-1,3-thiazolidine
CID 114834375

Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluorophenyl)methyl]-7,7-dimethyl-1,2,5-thiadiazepane 1,1-dioxide?
The IUPAC name of 2-[(3-fluorophenyl)methyl]-7,7-dimethyl-1,2,5-thiadiazepane 1,1-dioxide (CID 115101189) is 2-[(3-fluorophenyl)methyl]-7,7-dimethyl-1,2,5-thiadiazepane 1,1-dioxide.
What is the SMILES notation for 2-[(3-fluorophenyl)methyl]-7,7-dimethyl-1,2,5-thiadiazepane 1,1-dioxide?
The canonical SMILES for 2-[(3-fluorophenyl)methyl]-7,7-dimethyl-1,2,5-thiadiazepane 1,1-dioxide is CC1(C)CNCCN(Cc2cccc(F)c2)S1(=O)=O.
What is the InChIKey of 2-[(3-fluorophenyl)methyl]-7,7-dimethyl-1,2,5-thiadiazepane 1,1-dioxide?
The InChIKey is OXXQFFKLKBUKCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2O2S/c1-13(2)10-15-6-7-16(19(13,17)18)9-11-4-3-5-12(14)8-11/h3-5,8,15H,6-7,9-10H2,1-2H3.
What are the key properties of 2-[(3-fluorophenyl)methyl]-7,7-dimethyl-1,2,5-thiadiazepane 1,1-dioxide?
2-[(3-fluorophenyl)methyl]-7,7-dimethyl-1,2,5-thiadiazepane 1,1-dioxide has a molecular weight of 286.37 g/mol, XLogP of 1.34, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluorophenyl)methyl]-7,7-dimethyl-1,2,5-thiadiazepane 1,1-dioxide is sourced from PubChem (CID 115101189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).