[2-oxo-2-(3-sulfamoylanilino)ethyl] (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoate

C20H19ClN2O7S — CID 27777183

IUPAC[2-oxo-2-(3-sulfamoylanilino)ethyl] (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoate
SMILESNS(=O)(=O)c1cccc(NC(=O)COC(=O)/C=C/c2cc(Cl)c3c(c2)OCCCO3)c1
InChIInChI=1S/C20H19ClN2O7S/c21-16-9-13(10-17-20(16)29-8-2-7-28-17)5-6-19(25)30-12-18(24)23-14-3-1-4-15(11-14)31(22,26)27/h1,3-6,9-11H,2,7-8,12H2,(H,23,24)(H2,22,26,27)/b6-5+
InChIKeyNNCLCEZJCDMVKP-AATRIKPKSA-N
MW466.90 g/mol
LogP2.34
Rot. Bonds6

About [2-oxo-2-(3-sulfamoylanilino)ethyl] (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoate

[2-oxo-2-(3-sulfamoylanilino)ethyl] (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoate (PubChem CID 27777183) has the molecular formula C20H19ClN2O7S and a molecular weight of 466.90 g/mol. Its IUPAC name is [2-oxo-2-(3-sulfamoylanilino)ethyl] (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-(3-sulfamoylanilino)ethyl] (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoate
PubChem CID27777183
Molecular FormulaC20H19ClN2O7S
Molecular Weight466.90 g/mol
Exact Mass466.06
IUPAC Name[2-oxo-2-(3-sulfamoylanilino)ethyl] (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoate
SMILESNS(=O)(=O)c1cccc(NC(=O)COC(=O)/C=C/c2cc(Cl)c3c(c2)OCCCO3)c1
InChIInChI=1S/C20H19ClN2O7S/c21-16-9-13(10-17-20(16)29-8-2-7-28-17)5-6-19(25)30-12-18(24)23-14-3-1-4-15(11-14)31(22,26)27/h1,3-6,9-11H,2,7-8,12H2,(H,23,24)(H2,22,26,27)/b6-5+
InChIKeyNNCLCEZJCDMVKP-AATRIKPKSA-N
XLogP2.34
TPSA134.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.90
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-(3-chloroanilino)-2-oxoethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8660874
[2-(carbamoylamino)-2-oxoethyl] (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoate
CID 27777186
(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-(3-methylsulfonylphenyl)prop-2-enamide
CID 9072513
[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8632948
[2-(2,6-diethylanilino)-2-oxoethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8660917
[2-oxo-2-(3-sulfamoylanilino)ethyl] (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 31828818
[2-(3,5-dimethylanilino)-2-oxoethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8660916
phenyl (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoate
CID 9192009
[2-oxo-2-(3-sulfamoylanilino)ethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 8648776
[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 4123476
[2-oxo-2-(3-sulfamoylanilino)ethyl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16607850
[2-(2-methoxyanilino)-2-oxoethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8660928

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(3-sulfamoylanilino)ethyl] (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoate?
The IUPAC name of [2-oxo-2-(3-sulfamoylanilino)ethyl] (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoate (CID 27777183) is [2-oxo-2-(3-sulfamoylanilino)ethyl] (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoate.
What is the SMILES notation for [2-oxo-2-(3-sulfamoylanilino)ethyl] (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoate?
The canonical SMILES for [2-oxo-2-(3-sulfamoylanilino)ethyl] (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoate is NS(=O)(=O)c1cccc(NC(=O)COC(=O)/C=C/c2cc(Cl)c3c(c2)OCCCO3)c1.
What is the InChIKey of [2-oxo-2-(3-sulfamoylanilino)ethyl] (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoate?
The InChIKey is NNCLCEZJCDMVKP-AATRIKPKSA-N. The full InChI is InChI=1S/C20H19ClN2O7S/c21-16-9-13(10-17-20(16)29-8-2-7-28-17)5-6-19(25)30-12-18(24)23-14-3-1-4-15(11-14)31(22,26)27/h1,3-6,9-11H,2,7-8,12H2,(H,23,24)(H2,22,26,27)/b6-5+.
What are the key properties of [2-oxo-2-(3-sulfamoylanilino)ethyl] (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoate?
[2-oxo-2-(3-sulfamoylanilino)ethyl] (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoate has a molecular weight of 466.90 g/mol, XLogP of 2.34, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(3-sulfamoylanilino)ethyl] (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoate is sourced from PubChem (CID 27777183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).