methyl (2S)-2-[(4Z)-8,10-dichloro-1,1-dioxo-3,6-dihydro-7,1λ6,2-benzoxathiazonin-2-yl]-3-phenylpropanoate

C20H19Cl2NO5S — CID 44825372

IUPACmethyl (2S)-2-[(4Z)-8,10-dichloro-1,1-dioxo-3,6-dihydro-7,1λ6,2-benzoxathiazonin-2-yl]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)N1C/C=C\COc2c(Cl)cc(Cl)cc2S1(=O)=O
InChIInChI=1S/C20H19Cl2NO5S/c1-27-20(24)17(11-14-7-3-2-4-8-14)23-9-5-6-10-28-19-16(22)12-15(21)13-18(19)29(23,25)26/h2-8,12-13,17H,9-11H2,1H3/b6-5-/t17-/m0/s1
InChIKeyDLFJWWHFMHMITQ-OSJSJHBBSA-N
MW456.35 g/mol
LogP3.72
Rot. Bonds4

About methyl (2S)-2-[(4Z)-8,10-dichloro-1,1-dioxo-3,6-dihydro-7,1λ6,2-benzoxathiazonin-2-yl]-3-phenylpropanoate

methyl (2S)-2-[(4Z)-8,10-dichloro-1,1-dioxo-3,6-dihydro-7,1λ6,2-benzoxathiazonin-2-yl]-3-phenylpropanoate (PubChem CID 44825372) has the molecular formula C20H19Cl2NO5S and a molecular weight of 456.35 g/mol. Its IUPAC name is methyl (2S)-2-[(4Z)-8,10-dichloro-1,1-dioxo-3,6-dihydro-7,1λ6,2-benzoxathiazonin-2-yl]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(4Z)-8,10-dichloro-1,1-dioxo-3,6-dihydro-7,1λ6,2-benzoxathiazonin-2-yl]-3-phenylpropanoate
PubChem CID44825372
Molecular FormulaC20H19Cl2NO5S
Molecular Weight456.35 g/mol
Exact Mass455.04
IUPAC Namemethyl (2S)-2-[(4Z)-8,10-dichloro-1,1-dioxo-3,6-dihydro-7,1λ6,2-benzoxathiazonin-2-yl]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)N1C/C=C\COc2c(Cl)cc(Cl)cc2S1(=O)=O
InChIInChI=1S/C20H19Cl2NO5S/c1-27-20(24)17(11-14-7-3-2-4-8-14)23-9-5-6-10-28-19-16(22)12-15(21)13-18(19)29(23,25)26/h2-8,12-13,17H,9-11H2,1H3/b6-5-/t17-/m0/s1
InChIKeyDLFJWWHFMHMITQ-OSJSJHBBSA-N
XLogP3.72
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.35
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(4Z)-8,10-dichloro-1,1-dioxo-3,6-dihydro-7,1λ6,2-benzoxathiazonin-2-yl]-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-[(4Z)-8,10-dichloro-1,1-dioxo-3,6-dihydro-7,1λ6,2-benzoxathiazonin-2-yl]-3-phenylpropanoate (CID 44825372) is methyl (2S)-2-[(4Z)-8,10-dichloro-1,1-dioxo-3,6-dihydro-7,1λ6,2-benzoxathiazonin-2-yl]-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-[(4Z)-8,10-dichloro-1,1-dioxo-3,6-dihydro-7,1λ6,2-benzoxathiazonin-2-yl]-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-[(4Z)-8,10-dichloro-1,1-dioxo-3,6-dihydro-7,1λ6,2-benzoxathiazonin-2-yl]-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)N1C/C=C\COc2c(Cl)cc(Cl)cc2S1(=O)=O.
What is the InChIKey of methyl (2S)-2-[(4Z)-8,10-dichloro-1,1-dioxo-3,6-dihydro-7,1λ6,2-benzoxathiazonin-2-yl]-3-phenylpropanoate?
The InChIKey is DLFJWWHFMHMITQ-OSJSJHBBSA-N. The full InChI is InChI=1S/C20H19Cl2NO5S/c1-27-20(24)17(11-14-7-3-2-4-8-14)23-9-5-6-10-28-19-16(22)12-15(21)13-18(19)29(23,25)26/h2-8,12-13,17H,9-11H2,1H3/b6-5-/t17-/m0/s1.
What are the key properties of methyl (2S)-2-[(4Z)-8,10-dichloro-1,1-dioxo-3,6-dihydro-7,1λ6,2-benzoxathiazonin-2-yl]-3-phenylpropanoate?
methyl (2S)-2-[(4Z)-8,10-dichloro-1,1-dioxo-3,6-dihydro-7,1λ6,2-benzoxathiazonin-2-yl]-3-phenylpropanoate has a molecular weight of 456.35 g/mol, XLogP of 3.72, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(4Z)-8,10-dichloro-1,1-dioxo-3,6-dihydro-7,1λ6,2-benzoxathiazonin-2-yl]-3-phenylpropanoate is sourced from PubChem (CID 44825372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).