ethyl (7S)-7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepane-4-carboxylate

C14H18FNO4S — CID 164628418

IUPACethyl (7S)-7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepane-4-carboxylate
SMILESCCOC(=O)N1CC[C@@H](c2ccccc2F)S(=O)(=O)CC1
InChIInChI=1S/C14H18FNO4S/c1-2-20-14(17)16-8-7-13(21(18,19)10-9-16)11-5-3-4-6-12(11)15/h3-6,13H,2,7-10H2,1H3/t13-/m0/s1
InChIKeyKCJIYXBPJKJAJW-ZDUSSCGKSA-N
MW315.37 g/mol
LogP2.14
Rot. Bonds2

About ethyl (7S)-7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepane-4-carboxylate

ethyl (7S)-7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepane-4-carboxylate (PubChem CID 164628418) has the molecular formula C14H18FNO4S and a molecular weight of 315.37 g/mol. Its IUPAC name is ethyl (7S)-7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepane-4-carboxylate.

Molecular Properties

Compound Nameethyl (7S)-7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepane-4-carboxylate
PubChem CID164628418
Molecular FormulaC14H18FNO4S
Molecular Weight315.37 g/mol
Exact Mass315.09
IUPAC Nameethyl (7S)-7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepane-4-carboxylate
SMILESCCOC(=O)N1CC[C@@H](c2ccccc2F)S(=O)(=O)CC1
InChIInChI=1S/C14H18FNO4S/c1-2-20-14(17)16-8-7-13(21(18,19)10-9-16)11-5-3-4-6-12(11)15/h3-6,13H,2,7-10H2,1H3/t13-/m0/s1
InChIKeyKCJIYXBPJKJAJW-ZDUSSCGKSA-N
XLogP2.14
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 7-phenyl-1,4-thiazepane-4-carboxylate
CID 73169006
Ethyl 7-(2-fluorophenyl)-1,4-thiazepane-4-carboxylate
CID 90630162
tetrahydro-4H-pyran-4-yl (S)-7-(o-fluorophenyl)-1,4-thiazepane-4-carboxylate
CID 100034083
Ethyl 7-phenyl-1,4-thiazepane-4-carboxylate 1,1-dioxide
CID 121021516
1-(Azepan-1-yl)-2-[1-(2,6-difluorophenyl)ethylsulfonyl]propan-1-one
CID 56799236
(7S)-4-[2-(2-fluorophenyl)ethyl]-7-methyl-1,4-thiazepane 1,1-dioxide
CID 99835227
1-[(7S)-1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl]-2-methoxyethanone
CID 129357576
oxan-4-yl (7S)-7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepane-4-carboxylate
CID 164640065
1-(Tert-butoxycarbonyl)-4-(2-fluorobenzylsulfonyl)piperidine
CID 22248153
Tert-butyl 4-[(2-fluorophenyl)methylsulfinyl]piperidine-1-carboxylate
CID 23594867
1-(tert-Butoxycarbonyl)-4-(4-fluorobenzylsulfinyl)piperidine
CID 53770744
tert-butyl (3R)-3-[[fluoro(phenyl)methyl]sulfonylmethyl]pyrrolidine-1-carboxylate
CID 54450072

Frequently Asked Questions

What is the IUPAC name of ethyl (7S)-7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepane-4-carboxylate?
The IUPAC name of ethyl (7S)-7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepane-4-carboxylate (CID 164628418) is ethyl (7S)-7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepane-4-carboxylate.
What is the SMILES notation for ethyl (7S)-7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepane-4-carboxylate?
The canonical SMILES for ethyl (7S)-7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepane-4-carboxylate is CCOC(=O)N1CC[C@@H](c2ccccc2F)S(=O)(=O)CC1.
What is the InChIKey of ethyl (7S)-7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepane-4-carboxylate?
The InChIKey is KCJIYXBPJKJAJW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H18FNO4S/c1-2-20-14(17)16-8-7-13(21(18,19)10-9-16)11-5-3-4-6-12(11)15/h3-6,13H,2,7-10H2,1H3/t13-/m0/s1.
What are the key properties of ethyl (7S)-7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepane-4-carboxylate?
ethyl (7S)-7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepane-4-carboxylate has a molecular weight of 315.37 g/mol, XLogP of 2.14, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (7S)-7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepane-4-carboxylate is sourced from PubChem (CID 164628418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).