3-(benzenesulfonyl)-1-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)propan-1-one

C20H23NO5S2 — CID 121191965

IUPAC3-(benzenesulfonyl)-1-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)propan-1-one
SMILESO=C(CCS(=O)(=O)c1ccccc1)N1CCC(c2ccccc2)S(=O)(=O)CC1
InChIInChI=1S/C20H23NO5S2/c22-20(12-15-27(23,24)18-9-5-2-6-10-18)21-13-11-19(28(25,26)16-14-21)17-7-3-1-4-8-17/h1-10,19H,11-16H2
InChIKeyXGAOQSMAHVRDPJ-UHFFFAOYSA-N
MW421.54 g/mol
LogP2.24
Rot. Bonds5

About 3-(benzenesulfonyl)-1-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)propan-1-one

3-(benzenesulfonyl)-1-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)propan-1-one (PubChem CID 121191965) has the molecular formula C20H23NO5S2 and a molecular weight of 421.54 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-1-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)propan-1-one.

Molecular Properties

Compound Name3-(benzenesulfonyl)-1-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)propan-1-one
PubChem CID121191965
Molecular FormulaC20H23NO5S2
Molecular Weight421.54 g/mol
Exact Mass421.10
IUPAC Name3-(benzenesulfonyl)-1-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)propan-1-one
SMILESO=C(CCS(=O)(=O)c1ccccc1)N1CCC(c2ccccc2)S(=O)(=O)CC1
InChIInChI=1S/C20H23NO5S2/c22-20(12-15-27(23,24)18-9-5-2-6-10-18)21-13-11-19(28(25,26)16-14-21)17-7-3-1-4-8-17/h1-10,19H,11-16H2
InChIKeyXGAOQSMAHVRDPJ-UHFFFAOYSA-N
XLogP2.24
TPSA88.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-cyclopentyl-1-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)ethanone
CID 121191833
1-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-2-naphthalen-1-ylethanone
CID 121021514
3-(benzenesulfonyl)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]propan-1-one
CID 17449768
1-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-3-(3-methylthiophen-2-yl)propan-1-one
CID 121192083
2-[2-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-2-oxoethyl]isoindole-1,3-dione
CID 121191951
1-(4-acetylpiperazin-1-yl)-3-(benzenesulfonyl)propan-1-one
CID 110294965
1-[3-(benzenesulfonyl)propanoyl]pyrrolidine-3-carboxylic acid
CID 63005902
3-(benzenesulfonyl)-1-(3,5-dimethylpiperidin-1-yl)propan-1-one
CID 17310076
1-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-2-pyrazol-1-ylethanone
CID 121191984
1-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-2-(4-phenylphenoxy)ethanone
CID 121192005
1-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-2-(4-propan-2-ylsulfanylphenyl)ethanone
CID 121021523
[(7S)-1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl]-thiophen-2-ylmethanone
CID 129357160

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-1-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)propan-1-one?
The IUPAC name of 3-(benzenesulfonyl)-1-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)propan-1-one (CID 121191965) is 3-(benzenesulfonyl)-1-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)propan-1-one.
What is the SMILES notation for 3-(benzenesulfonyl)-1-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)propan-1-one?
The canonical SMILES for 3-(benzenesulfonyl)-1-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)propan-1-one is O=C(CCS(=O)(=O)c1ccccc1)N1CCC(c2ccccc2)S(=O)(=O)CC1.
What is the InChIKey of 3-(benzenesulfonyl)-1-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)propan-1-one?
The InChIKey is XGAOQSMAHVRDPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO5S2/c22-20(12-15-27(23,24)18-9-5-2-6-10-18)21-13-11-19(28(25,26)16-14-21)17-7-3-1-4-8-17/h1-10,19H,11-16H2.
What are the key properties of 3-(benzenesulfonyl)-1-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)propan-1-one?
3-(benzenesulfonyl)-1-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)propan-1-one has a molecular weight of 421.54 g/mol, XLogP of 2.24, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-1-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)propan-1-one is sourced from PubChem (CID 121191965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).