4-[2-(3,4-difluorophenyl)ethyl]-6-methyl-1,4-thiazepane 1,1-dioxide

C14H19F2NO2S — CID 146128990

IUPAC4-[2-(3,4-difluorophenyl)ethyl]-6-methyl-1,4-thiazepane 1,1-dioxide
SMILESCC1CN(CCc2ccc(F)c(F)c2)CCS(=O)(=O)C1
InChIInChI=1S/C14H19F2NO2S/c1-11-9-17(6-7-20(18,19)10-11)5-4-12-2-3-13(15)14(16)8-12/h2-3,8,11H,4-7,9-10H2,1H3
InChIKeyISAMSBMDYPIIFB-UHFFFAOYSA-N
MW303.37 g/mol
LogP1.87
Rot. Bonds3

About 4-[2-(3,4-difluorophenyl)ethyl]-6-methyl-1,4-thiazepane 1,1-dioxide

4-[2-(3,4-difluorophenyl)ethyl]-6-methyl-1,4-thiazepane 1,1-dioxide (PubChem CID 146128990) has the molecular formula C14H19F2NO2S and a molecular weight of 303.37 g/mol. Its IUPAC name is 4-[2-(3,4-difluorophenyl)ethyl]-6-methyl-1,4-thiazepane 1,1-dioxide.

Molecular Properties

Compound Name4-[2-(3,4-difluorophenyl)ethyl]-6-methyl-1,4-thiazepane 1,1-dioxide
PubChem CID146128990
Molecular FormulaC14H19F2NO2S
Molecular Weight303.37 g/mol
Exact Mass303.11
IUPAC Name4-[2-(3,4-difluorophenyl)ethyl]-6-methyl-1,4-thiazepane 1,1-dioxide
SMILESCC1CN(CCc2ccc(F)c(F)c2)CCS(=O)(=O)C1
InChIInChI=1S/C14H19F2NO2S/c1-11-9-17(6-7-20(18,19)10-11)5-4-12-2-3-13(15)14(16)8-12/h2-3,8,11H,4-7,9-10H2,1H3
InChIKeyISAMSBMDYPIIFB-UHFFFAOYSA-N
XLogP1.87
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.37
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(6-methyl-1,1-dioxo-1,4-thiazepan-4-yl)ethanamine
CID 155393369
4-(2-chloroethyl)-6-methyl-1,4-thiazepane 1,1-dioxide
CID 118435739
4-[2-(3,4-difluorophenyl)ethyl]-2-(4-methyl-1,3-thiazol-2-yl)morpholine
CID 136516008
1-[2-(4-fluoro-3-methylphenyl)ethyl]-4-methylpiperazine
CID 136575376
2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-fluorophenyl]ethanamine
CID 63783750
(6R)-N-[5-(2-fluorophenyl)-1,2-oxazol-3-yl]-6-methyl-1,1-dioxo-1,4-thiazepane-4-carboxamide
CID 129347377
2-bromo-3-[(6-methyl-1,1-dioxo-1,4-thiazepan-4-yl)methyl]phenol
CID 126818902
1-[(3,4-difluorophenyl)methyl]-3,5-dimethylpiperazine;hydrochloride
CID 119923924
(3S)-1-[2-(3,4-difluorophenyl)ethyl]-3-(triazol-1-yl)piperidine
CID 164639320
(4-fluoro-1H-pyrrol-2-yl)-(6-methyl-1,1-dioxo-1,4-thiazepan-4-yl)methanone
CID 146124593
1-[(2R)-4-[2-(3-fluoro-4-methylphenyl)ethyl]-2-methylpiperazin-1-yl]prop-2-en-1-one
CID 178149408
(3,4-difluorophenyl)-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 110721410

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,4-difluorophenyl)ethyl]-6-methyl-1,4-thiazepane 1,1-dioxide?
The IUPAC name of 4-[2-(3,4-difluorophenyl)ethyl]-6-methyl-1,4-thiazepane 1,1-dioxide (CID 146128990) is 4-[2-(3,4-difluorophenyl)ethyl]-6-methyl-1,4-thiazepane 1,1-dioxide.
What is the SMILES notation for 4-[2-(3,4-difluorophenyl)ethyl]-6-methyl-1,4-thiazepane 1,1-dioxide?
The canonical SMILES for 4-[2-(3,4-difluorophenyl)ethyl]-6-methyl-1,4-thiazepane 1,1-dioxide is CC1CN(CCc2ccc(F)c(F)c2)CCS(=O)(=O)C1.
What is the InChIKey of 4-[2-(3,4-difluorophenyl)ethyl]-6-methyl-1,4-thiazepane 1,1-dioxide?
The InChIKey is ISAMSBMDYPIIFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F2NO2S/c1-11-9-17(6-7-20(18,19)10-11)5-4-12-2-3-13(15)14(16)8-12/h2-3,8,11H,4-7,9-10H2,1H3.
What are the key properties of 4-[2-(3,4-difluorophenyl)ethyl]-6-methyl-1,4-thiazepane 1,1-dioxide?
4-[2-(3,4-difluorophenyl)ethyl]-6-methyl-1,4-thiazepane 1,1-dioxide has a molecular weight of 303.37 g/mol, XLogP of 1.87, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,4-difluorophenyl)ethyl]-6-methyl-1,4-thiazepane 1,1-dioxide is sourced from PubChem (CID 146128990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).