[4-[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepane-4-carbonyl]phenyl] acetate

C20H20ClNO5S — CID 121192958

IUPAC[4-[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepane-4-carbonyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C(=O)N2CCC(c3ccccc3Cl)S(=O)(=O)CC2)cc1
InChIInChI=1S/C20H20ClNO5S/c1-14(23)27-16-8-6-15(7-9-16)20(24)22-11-10-19(28(25,26)13-12-22)17-4-2-3-5-18(17)21/h2-9,19H,10-13H2,1H3
InChIKeyMRHBSEREPVTLAW-UHFFFAOYSA-N
MW421.90 g/mol
LogP3.27
Rot. Bonds3

About [4-[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepane-4-carbonyl]phenyl] acetate

[4-[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepane-4-carbonyl]phenyl] acetate (PubChem CID 121192958) has the molecular formula C20H20ClNO5S and a molecular weight of 421.90 g/mol. Its IUPAC name is [4-[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepane-4-carbonyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepane-4-carbonyl]phenyl] acetate
PubChem CID121192958
Molecular FormulaC20H20ClNO5S
Molecular Weight421.90 g/mol
Exact Mass421.08
IUPAC Name[4-[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepane-4-carbonyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C(=O)N2CCC(c3ccccc3Cl)S(=O)(=O)CC2)cc1
InChIInChI=1S/C20H20ClNO5S/c1-14(23)27-16-8-6-15(7-9-16)20(24)22-11-10-19(28(25,26)13-12-22)17-4-2-3-5-18(17)21/h2-9,19H,10-13H2,1H3
InChIKeyMRHBSEREPVTLAW-UHFFFAOYSA-N
XLogP3.27
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.90
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-phenylmethanone
CID 121192790
[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(4-phenylphenyl)methanone
CID 121192839
[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(3-methylphenyl)methanone
CID 121192791
[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(4-thiophen-2-ylphenyl)methanone
CID 119104459
[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(2-methoxyphenyl)methanone
CID 121192796
[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(4-methoxyphenyl)methanone
CID 121192306
[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(4-methyl-3-nitrophenyl)methanone
CID 121192829
(4-chlorophenyl)-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]methanone
CID 121192323
[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-[6-(2-methylpropoxy)-3-pyridinyl]methanone
CID 121193027
[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(5-fluoro-3-pyridinyl)methanone
CID 119104461
[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(2,6-difluorophenyl)methanone
CID 121021596
[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(6-cyclopentyloxy-3-pyridinyl)methanone
CID 121021621

Frequently Asked Questions

What is the IUPAC name of [4-[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepane-4-carbonyl]phenyl] acetate?
The IUPAC name of [4-[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepane-4-carbonyl]phenyl] acetate (CID 121192958) is [4-[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepane-4-carbonyl]phenyl] acetate.
What is the SMILES notation for [4-[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepane-4-carbonyl]phenyl] acetate?
The canonical SMILES for [4-[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepane-4-carbonyl]phenyl] acetate is CC(=O)Oc1ccc(C(=O)N2CCC(c3ccccc3Cl)S(=O)(=O)CC2)cc1.
What is the InChIKey of [4-[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepane-4-carbonyl]phenyl] acetate?
The InChIKey is MRHBSEREPVTLAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClNO5S/c1-14(23)27-16-8-6-15(7-9-16)20(24)22-11-10-19(28(25,26)13-12-22)17-4-2-3-5-18(17)21/h2-9,19H,10-13H2,1H3.
What are the key properties of [4-[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepane-4-carbonyl]phenyl] acetate?
[4-[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepane-4-carbonyl]phenyl] acetate has a molecular weight of 421.90 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepane-4-carbonyl]phenyl] acetate is sourced from PubChem (CID 121192958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).