(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-(3-methylsulfonylphenyl)prop-2-enamide

C19H18ClNO5S — CID 9072513

IUPAC(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-(3-methylsulfonylphenyl)prop-2-enamide
SMILESCS(=O)(=O)c1cccc(NC(=O)/C=C/c2cc(Cl)c3c(c2)OCCCO3)c1
InChIInChI=1S/C19H18ClNO5S/c1-27(23,24)15-5-2-4-14(12-15)21-18(22)7-6-13-10-16(20)19-17(11-13)25-8-3-9-26-19/h2,4-7,10-12H,3,8-9H2,1H3,(H,21,22)/b7-6+
InChIKeyIAFSELDFQIVKBD-VOTSOKGWSA-N
MW407.88 g/mol
LogP3.56
Rot. Bonds4

About (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-(3-methylsulfonylphenyl)prop-2-enamide

(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-(3-methylsulfonylphenyl)prop-2-enamide (PubChem CID 9072513) has the molecular formula C19H18ClNO5S and a molecular weight of 407.88 g/mol. Its IUPAC name is (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-(3-methylsulfonylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-(3-methylsulfonylphenyl)prop-2-enamide
PubChem CID9072513
Molecular FormulaC19H18ClNO5S
Molecular Weight407.88 g/mol
Exact Mass407.06
IUPAC Name(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-(3-methylsulfonylphenyl)prop-2-enamide
SMILESCS(=O)(=O)c1cccc(NC(=O)/C=C/c2cc(Cl)c3c(c2)OCCCO3)c1
InChIInChI=1S/C19H18ClNO5S/c1-27(23,24)15-5-2-4-14(12-15)21-18(22)7-6-13-10-16(20)19-17(11-13)25-8-3-9-26-19/h2,4-7,10-12H,3,8-9H2,1H3,(H,21,22)/b7-6+
InChIKeyIAFSELDFQIVKBD-VOTSOKGWSA-N
XLogP3.56
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.88
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(3-fluorophenyl)prop-2-enamide
CID 9402596
3-[[(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoyl]amino]-N-cyclopropylbenzamide
CID 24506433
(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 9398453
(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(3-nitrophenyl)prop-2-enamide
CID 9400891
[2-oxo-2-(3-sulfamoylanilino)ethyl] (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoate
CID 27777183
(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]prop-2-enamide
CID 24590755
(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[4-(cyanomethyl)phenyl]prop-2-enamide
CID 9261124
(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]prop-2-enamide
CID 55610316
(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-(2-hydroxy-4-methylphenyl)prop-2-enamide
CID 9370345
(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]prop-2-enamide
CID 16562986
(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-(4-methylpiperazin-1-yl)prop-2-enamide
CID 9205811
(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 9192306

Frequently Asked Questions

What is the IUPAC name of (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-(3-methylsulfonylphenyl)prop-2-enamide?
The IUPAC name of (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-(3-methylsulfonylphenyl)prop-2-enamide (CID 9072513) is (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-(3-methylsulfonylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-(3-methylsulfonylphenyl)prop-2-enamide?
The canonical SMILES for (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-(3-methylsulfonylphenyl)prop-2-enamide is CS(=O)(=O)c1cccc(NC(=O)/C=C/c2cc(Cl)c3c(c2)OCCCO3)c1.
What is the InChIKey of (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-(3-methylsulfonylphenyl)prop-2-enamide?
The InChIKey is IAFSELDFQIVKBD-VOTSOKGWSA-N. The full InChI is InChI=1S/C19H18ClNO5S/c1-27(23,24)15-5-2-4-14(12-15)21-18(22)7-6-13-10-16(20)19-17(11-13)25-8-3-9-26-19/h2,4-7,10-12H,3,8-9H2,1H3,(H,21,22)/b7-6+.
What are the key properties of (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-(3-methylsulfonylphenyl)prop-2-enamide?
(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-(3-methylsulfonylphenyl)prop-2-enamide has a molecular weight of 407.88 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-(3-methylsulfonylphenyl)prop-2-enamide is sourced from PubChem (CID 9072513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).