methyl 2-(N-(2,5-dichlorophenyl)sulfonyl-3-prop-2-enoxyanilino)acetate

C18H17Cl2NO5S — CID 50894710

IUPACmethyl 2-(N-(2,5-dichlorophenyl)sulfonyl-3-prop-2-enoxyanilino)acetate
SMILESC=CCOc1cccc(N(CC(=O)OC)S(=O)(=O)c2cc(Cl)ccc2Cl)c1
InChIInChI=1S/C18H17Cl2NO5S/c1-3-9-26-15-6-4-5-14(11-15)21(12-18(22)25-2)27(23,24)17-10-13(19)7-8-16(17)20/h3-8,10-11H,1,9,12H2,2H3
InChIKeyGVDMQWQGYDHJOD-UHFFFAOYSA-N
MW430.31 g/mol
LogP3.93
Rot. Bonds8

About methyl 2-(N-(2,5-dichlorophenyl)sulfonyl-3-prop-2-enoxyanilino)acetate

methyl 2-(N-(2,5-dichlorophenyl)sulfonyl-3-prop-2-enoxyanilino)acetate (PubChem CID 50894710) has the molecular formula C18H17Cl2NO5S and a molecular weight of 430.31 g/mol. Its IUPAC name is methyl 2-(N-(2,5-dichlorophenyl)sulfonyl-3-prop-2-enoxyanilino)acetate.

Molecular Properties

Compound Namemethyl 2-(N-(2,5-dichlorophenyl)sulfonyl-3-prop-2-enoxyanilino)acetate
PubChem CID50894710
Molecular FormulaC18H17Cl2NO5S
Molecular Weight430.31 g/mol
Exact Mass429.02
IUPAC Namemethyl 2-(N-(2,5-dichlorophenyl)sulfonyl-3-prop-2-enoxyanilino)acetate
SMILESC=CCOc1cccc(N(CC(=O)OC)S(=O)(=O)c2cc(Cl)ccc2Cl)c1
InChIInChI=1S/C18H17Cl2NO5S/c1-3-9-26-15-6-4-5-14(11-15)21(12-18(22)25-2)27(23,24)17-10-13(19)7-8-16(17)20/h3-8,10-11H,1,9,12H2,2H3
InChIKeyGVDMQWQGYDHJOD-UHFFFAOYSA-N
XLogP3.93
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.31
LogP ≤ 53.93
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 2-(N-(4-methylphenyl)sulfonyl-3-prop-2-enoxyanilino)acetate
CID 50894425
2-(N-(4-chlorophenyl)sulfonyl-3-prop-2-enoxyanilino)acetyl chloride
CID 50894360
propan-2-yl 2-(N-(3,4-dichlorophenyl)sulfonyl-3-prop-2-enoxyanilino)acetate
CID 50894532
methyl 2-(2,4-dichloro-N-(2,5-dichlorophenyl)sulfonylanilino)acetate
CID 50892663
2,5-dichloro-N-ethyl-N-(3-methoxyphenyl)benzenesulfonamide
CID 100506731
methyl 2-(N-(3,4-dichlorophenyl)sulfonyl-3-methoxyanilino)acetate
CID 50891507
2-[N-(benzenesulfonyl)-3-prop-2-enoxyanilino]acetic acid
CID 50894797
methyl 2-(N-(3-chloro-4-methoxyphenyl)sulfonyl-4-prop-2-enoxyanilino)acetate
CID 100514854
ethyl 2-[N-(2,5-dichlorophenyl)sulfonyl-3-(trifluoromethyl)anilino]acetate
CID 50893125
2-(N-(2,5-dichlorophenyl)sulfonyl-3-methylanilino)acetamide
CID 50889999
methyl 2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetate
CID 27014139
ethyl 2-(4-chloro-N-(2,5-dichlorophenyl)sulfonyl-3-methylanilino)acetate
CID 50895540

Frequently Asked Questions

What is the IUPAC name of methyl 2-(N-(2,5-dichlorophenyl)sulfonyl-3-prop-2-enoxyanilino)acetate?
The IUPAC name of methyl 2-(N-(2,5-dichlorophenyl)sulfonyl-3-prop-2-enoxyanilino)acetate (CID 50894710) is methyl 2-(N-(2,5-dichlorophenyl)sulfonyl-3-prop-2-enoxyanilino)acetate.
What is the SMILES notation for methyl 2-(N-(2,5-dichlorophenyl)sulfonyl-3-prop-2-enoxyanilino)acetate?
The canonical SMILES for methyl 2-(N-(2,5-dichlorophenyl)sulfonyl-3-prop-2-enoxyanilino)acetate is C=CCOc1cccc(N(CC(=O)OC)S(=O)(=O)c2cc(Cl)ccc2Cl)c1.
What is the InChIKey of methyl 2-(N-(2,5-dichlorophenyl)sulfonyl-3-prop-2-enoxyanilino)acetate?
The InChIKey is GVDMQWQGYDHJOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2NO5S/c1-3-9-26-15-6-4-5-14(11-15)21(12-18(22)25-2)27(23,24)17-10-13(19)7-8-16(17)20/h3-8,10-11H,1,9,12H2,2H3.
What are the key properties of methyl 2-(N-(2,5-dichlorophenyl)sulfonyl-3-prop-2-enoxyanilino)acetate?
methyl 2-(N-(2,5-dichlorophenyl)sulfonyl-3-prop-2-enoxyanilino)acetate has a molecular weight of 430.31 g/mol, XLogP of 3.93, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(N-(2,5-dichlorophenyl)sulfonyl-3-prop-2-enoxyanilino)acetate is sourced from PubChem (CID 50894710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).