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

C14H15Cl2NO5S — CID 44602013

IUPACmethyl (2S)-2-[(4Z)-8,10-dichloro-1,1-dioxo-3,6-dihydro-7,1λ6,2-benzoxathiazonin-2-yl]propanoate
SMILESCOC(=O)[C@H](C)N1C/C=C\COc2c(Cl)cc(Cl)cc2S1(=O)=O
InChIInChI=1S/C14H15Cl2NO5S/c1-9(14(18)21-2)17-5-3-4-6-22-13-11(16)7-10(15)8-12(13)23(17,19)20/h3-4,7-9H,5-6H2,1-2H3/b4-3-/t9-/m0/s1
InChIKeyAIZYLVODENQYBT-TYRPZCRBSA-N
MW380.25 g/mol
LogP2.49
Rot. Bonds2

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

methyl (2S)-2-[(4Z)-8,10-dichloro-1,1-dioxo-3,6-dihydro-7,1λ6,2-benzoxathiazonin-2-yl]propanoate (PubChem CID 44602013) has the molecular formula C14H15Cl2NO5S and a molecular weight of 380.25 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]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(4Z)-8,10-dichloro-1,1-dioxo-3,6-dihydro-7,1λ6,2-benzoxathiazonin-2-yl]propanoate
PubChem CID44602013
Molecular FormulaC14H15Cl2NO5S
Molecular Weight380.25 g/mol
Exact Mass379.00
IUPAC Namemethyl (2S)-2-[(4Z)-8,10-dichloro-1,1-dioxo-3,6-dihydro-7,1λ6,2-benzoxathiazonin-2-yl]propanoate
SMILESCOC(=O)[C@H](C)N1C/C=C\COc2c(Cl)cc(Cl)cc2S1(=O)=O
InChIInChI=1S/C14H15Cl2NO5S/c1-9(14(18)21-2)17-5-3-4-6-22-13-11(16)7-10(15)8-12(13)23(17,19)20/h3-4,7-9H,5-6H2,1-2H3/b4-3-/t9-/m0/s1
InChIKeyAIZYLVODENQYBT-TYRPZCRBSA-N
XLogP2.49
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.25
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-[(4Z)-8,10-dichloro-1,1-dioxo-3,6-dihydro-7,1lambda6,2-benzoxathiazonin-2-yl]-3-phenylpropanoate
CID 44825372
methyl 1-(5-chloro-2-methoxyphenyl)sulfonyl-5-fluoro-3,6-dihydro-2H-pyridine-2-carboxylate
CID 11559612
2-(2,4-Dichlorophenoxy)ethyl 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate
CID 41421942
(2,4-Dichlorophenyl) 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate
CID 60391179
Methyl 2-(8,10-dichloro-1,1-dioxo-3,6-dihydro-7,1lambda6,2-benzoxathiazonin-2-yl)-3-phenylpropanoate
CID 75084256
N-[(3-chloro-4-ethoxyphenyl)sulfonyl]-N-methylglycine
CID 2985600
Methyl 2-[(3-chloro-4-methoxyphenyl)sulfonyl-methylamino]acetate
CID 2996652
CID 53240185
CID 53240185
CID 53245349
CID 53245349
methyl N-[(5-chloro-2-methoxyphenyl)sulfonyl]-N-methylglycinate
CID 3318444
Tert-butyl 2-[tert-butyl-(5-chloro-2-methoxyphenyl)sulfonylamino]acetate
CID 3859893
N-[(3-chloro-4-ethoxyphenyl)sulfonyl]-N-ethylglycine
CID 6463313

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]propanoate?
The IUPAC name of methyl (2S)-2-[(4Z)-8,10-dichloro-1,1-dioxo-3,6-dihydro-7,1λ6,2-benzoxathiazonin-2-yl]propanoate (CID 44602013) is methyl (2S)-2-[(4Z)-8,10-dichloro-1,1-dioxo-3,6-dihydro-7,1λ6,2-benzoxathiazonin-2-yl]propanoate.
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]propanoate?
The canonical SMILES for methyl (2S)-2-[(4Z)-8,10-dichloro-1,1-dioxo-3,6-dihydro-7,1λ6,2-benzoxathiazonin-2-yl]propanoate is COC(=O)[C@H](C)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]propanoate?
The InChIKey is AIZYLVODENQYBT-TYRPZCRBSA-N. The full InChI is InChI=1S/C14H15Cl2NO5S/c1-9(14(18)21-2)17-5-3-4-6-22-13-11(16)7-10(15)8-12(13)23(17,19)20/h3-4,7-9H,5-6H2,1-2H3/b4-3-/t9-/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]propanoate?
methyl (2S)-2-[(4Z)-8,10-dichloro-1,1-dioxo-3,6-dihydro-7,1λ6,2-benzoxathiazonin-2-yl]propanoate has a molecular weight of 380.25 g/mol, XLogP of 2.49, 2 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]propanoate is sourced from PubChem (CID 44602013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).