1-[(7S)-1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl]-2-methoxyethanone

C14H19NO4S — CID 129357576

IUPAC1-[(7S)-1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CC[C@@H](c2ccccc2)S(=O)(=O)CC1
InChIInChI=1S/C14H19NO4S/c1-19-11-14(16)15-8-7-13(20(17,18)10-9-15)12-5-3-2-4-6-12/h2-6,13H,7-11H2,1H3/t13-/m0/s1
InChIKeySNEOSDXKXSVGAB-ZDUSSCGKSA-N
MW297.38 g/mol
LogP1.02
Rot. Bonds3

About 1-[(7S)-1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl]-2-methoxyethanone

1-[(7S)-1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl]-2-methoxyethanone (PubChem CID 129357576) has the molecular formula C14H19NO4S and a molecular weight of 297.38 g/mol. Its IUPAC name is 1-[(7S)-1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[(7S)-1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl]-2-methoxyethanone
PubChem CID129357576
Molecular FormulaC14H19NO4S
Molecular Weight297.38 g/mol
Exact Mass297.10
IUPAC Name1-[(7S)-1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CC[C@@H](c2ccccc2)S(=O)(=O)CC1
InChIInChI=1S/C14H19NO4S/c1-19-11-14(16)15-8-7-13(20(17,18)10-9-15)12-5-3-2-4-6-12/h2-6,13H,7-11H2,1H3/t13-/m0/s1
InChIKeySNEOSDXKXSVGAB-ZDUSSCGKSA-N
XLogP1.02
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(Benzylsulfonyl)-1-(morpholin-4-yl)ethanone
CID 284483
2-(Benzylsulfonyl)-1-(2,6-dimethylmorpholino)-1-ethanone
CID 2767202
4-{3-[(4-Methylbenzyl)sulfonyl]propanoyl}morpholine
CID 3237024
1-(7-(2-Fluorophenyl)-1,4-thiazepan-4-yl)-2-methoxyethanone
CID 90630071
Ethyl 7-phenyl-1,4-thiazepane-4-carboxylate 1,1-dioxide
CID 121021516
1,1-dimethyl-2-oxo-2-[(S)-7-phenyl-1,4-thiazepan-4-yl]ethyl acetate
CID 99878381
2-methoxy-1-[(S)-7-phenyl-1,4-thiazepan-4-yl]-1-ethanone
CID 99884088
1-(Azepan-1-yl)-2-[1-(2,6-difluorophenyl)ethylsulfonyl]propan-1-one
CID 56799236
ethyl (7S)-7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepane-4-carboxylate
CID 164628418
2-[1-(3-Fluorophenyl)ethylsulfonyl]-1-morpholin-4-ylethanone
CID 53606940
2-Ethoxy-1-(7-(2-fluorophenyl)-1,4-thiazepan-4-yl)ethanone
CID 90630073
Ethyl 2-(7-(2-fluorophenyl)-1,4-thiazepan-4-yl)-2-oxoacetate
CID 90630074

Frequently Asked Questions

What is the IUPAC name of 1-[(7S)-1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl]-2-methoxyethanone?
The IUPAC name of 1-[(7S)-1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl]-2-methoxyethanone (CID 129357576) is 1-[(7S)-1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl]-2-methoxyethanone.
What is the SMILES notation for 1-[(7S)-1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl]-2-methoxyethanone?
The canonical SMILES for 1-[(7S)-1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl]-2-methoxyethanone is COCC(=O)N1CC[C@@H](c2ccccc2)S(=O)(=O)CC1.
What is the InChIKey of 1-[(7S)-1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl]-2-methoxyethanone?
The InChIKey is SNEOSDXKXSVGAB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H19NO4S/c1-19-11-14(16)15-8-7-13(20(17,18)10-9-15)12-5-3-2-4-6-12/h2-6,13H,7-11H2,1H3/t13-/m0/s1.
What are the key properties of 1-[(7S)-1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl]-2-methoxyethanone?
1-[(7S)-1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl]-2-methoxyethanone has a molecular weight of 297.38 g/mol, XLogP of 1.02, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(7S)-1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl]-2-methoxyethanone is sourced from PubChem (CID 129357576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).