2-(2-chloro-4-fluorophenoxy)-1-[(1S,6S)-6-methyl-1-oxo-1,4-thiazepan-4-yl]ethanone

C14H17ClFNO3S — CID 124736122

IUPAC2-(2-chloro-4-fluorophenoxy)-1-[(1S,6S)-6-methyl-1-oxo-1,4-thiazepan-4-yl]ethanone
SMILESC[C@H]1CN(C(=O)COc2ccc(F)cc2Cl)CC[S@@](=O)C1
InChIInChI=1S/C14H17ClFNO3S/c1-10-7-17(4-5-21(19)9-10)14(18)8-20-13-3-2-11(16)6-12(13)15/h2-3,6,10H,4-5,7-9H2,1H3/t10-,21+/m0/s1
InChIKeyORZLJUFTYSEXGL-CHNSCGDPSA-N
MW333.81 g/mol
LogP2.08
Rot. Bonds3

About 2-(2-chloro-4-fluorophenoxy)-1-[(1S,6S)-6-methyl-1-oxo-1,4-thiazepan-4-yl]ethanone

2-(2-chloro-4-fluorophenoxy)-1-[(1S,6S)-6-methyl-1-oxo-1,4-thiazepan-4-yl]ethanone (PubChem CID 124736122) has the molecular formula C14H17ClFNO3S and a molecular weight of 333.81 g/mol. Its IUPAC name is 2-(2-chloro-4-fluorophenoxy)-1-[(1S,6S)-6-methyl-1-oxo-1,4-thiazepan-4-yl]ethanone.

Molecular Properties

Compound Name2-(2-chloro-4-fluorophenoxy)-1-[(1S,6S)-6-methyl-1-oxo-1,4-thiazepan-4-yl]ethanone
PubChem CID124736122
Molecular FormulaC14H17ClFNO3S
Molecular Weight333.81 g/mol
Exact Mass333.06
IUPAC Name2-(2-chloro-4-fluorophenoxy)-1-[(1S,6S)-6-methyl-1-oxo-1,4-thiazepan-4-yl]ethanone
SMILESC[C@H]1CN(C(=O)COc2ccc(F)cc2Cl)CC[S@@](=O)C1
InChIInChI=1S/C14H17ClFNO3S/c1-10-7-17(4-5-21(19)9-10)14(18)8-20-13-3-2-11(16)6-12(13)15/h2-3,6,10H,4-5,7-9H2,1H3/t10-,21+/m0/s1
InChIKeyORZLJUFTYSEXGL-CHNSCGDPSA-N
XLogP2.08
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.81
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-(2-chloro-4-fluorophenoxy)-1-[(1S,6S)-6-methyl-1-oxo-1,4-thiazepan-4-yl]ethanone with MolForge

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Related Compounds

1-[2-(2-chloro-4-fluorophenoxy)acetyl]-4-methylpyrrolidine-3-carboxylic acid
CID 63721887
2-(2-chloro-4-fluorophenoxy)-1-(4-hydroxypiperidin-1-yl)ethanone
CID 39389860
2-(2-chloro-4-fluorophenoxy)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone
CID 119634926
2-(2-chloro-4-fluorophenoxy)-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone
CID 120997520
2-(2-chloro-4-fluorophenoxy)-1-morpholin-4-ylethanone
CID 17190853
1-[2-(2-chloro-4-fluorophenoxy)acetyl]piperidine-4-carboxamide
CID 30504708
2-(2-chloro-4-fluorophenoxy)-1-(2-methylpiperidin-1-yl)ethanone
CID 78767331
2-(2,4-difluorophenoxy)-1-[(3S)-3-methylpiperazin-1-yl]ethanone
CID 124694108
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(2-chloro-4-fluorophenoxy)ethanone;hydrochloride
CID 120806708
3-[1-[2-(2-chloro-4-fluorophenoxy)acetyl]piperidin-4-yl]-4-ethyl-1H-1,2,4-triazol-5-one
CID 136518795
2-(2-chloro-4-fluorophenoxy)-1-[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]ethanone
CID 128984307
methyl 1-[2-(2-chloro-4-fluorophenoxy)acetyl]pyrrolidine-2-carboxylate
CID 43410117

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-fluorophenoxy)-1-[(1S,6S)-6-methyl-1-oxo-1,4-thiazepan-4-yl]ethanone?
The IUPAC name of 2-(2-chloro-4-fluorophenoxy)-1-[(1S,6S)-6-methyl-1-oxo-1,4-thiazepan-4-yl]ethanone (CID 124736122) is 2-(2-chloro-4-fluorophenoxy)-1-[(1S,6S)-6-methyl-1-oxo-1,4-thiazepan-4-yl]ethanone.
What is the SMILES notation for 2-(2-chloro-4-fluorophenoxy)-1-[(1S,6S)-6-methyl-1-oxo-1,4-thiazepan-4-yl]ethanone?
The canonical SMILES for 2-(2-chloro-4-fluorophenoxy)-1-[(1S,6S)-6-methyl-1-oxo-1,4-thiazepan-4-yl]ethanone is C[C@H]1CN(C(=O)COc2ccc(F)cc2Cl)CC[S@@](=O)C1.
What is the InChIKey of 2-(2-chloro-4-fluorophenoxy)-1-[(1S,6S)-6-methyl-1-oxo-1,4-thiazepan-4-yl]ethanone?
The InChIKey is ORZLJUFTYSEXGL-CHNSCGDPSA-N. The full InChI is InChI=1S/C14H17ClFNO3S/c1-10-7-17(4-5-21(19)9-10)14(18)8-20-13-3-2-11(16)6-12(13)15/h2-3,6,10H,4-5,7-9H2,1H3/t10-,21+/m0/s1.
What are the key properties of 2-(2-chloro-4-fluorophenoxy)-1-[(1S,6S)-6-methyl-1-oxo-1,4-thiazepan-4-yl]ethanone?
2-(2-chloro-4-fluorophenoxy)-1-[(1S,6S)-6-methyl-1-oxo-1,4-thiazepan-4-yl]ethanone has a molecular weight of 333.81 g/mol, XLogP of 2.08, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-fluorophenoxy)-1-[(1S,6S)-6-methyl-1-oxo-1,4-thiazepan-4-yl]ethanone is sourced from PubChem (CID 124736122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).