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

C21H23ClN2O6S — CID 16562986

IUPAC(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]prop-2-enamide
SMILESCOc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)/C=C/c1cc(Cl)c2c(c1)OCCCO2
InChIInChI=1S/C21H23ClN2O6S/c1-24(2)31(26,27)15-6-7-18(28-3)17(13-15)23-20(25)8-5-14-11-16(22)21-19(12-14)29-9-4-10-30-21/h5-8,11-13H,4,9-10H2,1-3H3,(H,23,25)/b8-5+
InChIKeyASAXJEVQCXUJPE-VMPITWQZSA-N
MW466.94 g/mol
LogP3.41
Rot. Bonds6

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

(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]prop-2-enamide (PubChem CID 16562986) has the molecular formula C21H23ClN2O6S and a molecular weight of 466.94 g/mol. Its IUPAC name is (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]prop-2-enamide
PubChem CID16562986
Molecular FormulaC21H23ClN2O6S
Molecular Weight466.94 g/mol
Exact Mass466.10
IUPAC Name(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]prop-2-enamide
SMILESCOc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)/C=C/c1cc(Cl)c2c(c1)OCCCO2
InChIInChI=1S/C21H23ClN2O6S/c1-24(2)31(26,27)15-6-7-18(28-3)17(13-15)23-20(25)8-5-14-11-16(22)21-19(12-14)29-9-4-10-30-21/h5-8,11-13H,4,9-10H2,1-3H3,(H,23,25)/b8-5+
InChIKeyASAXJEVQCXUJPE-VMPITWQZSA-N
XLogP3.41
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.94
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 9192306
(E)-3-(1,3-benzodioxol-5-yl)-N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]prop-2-enamide
CID 7921757
methyl 4-[(E)-3-[5-(dimethylsulfamoyl)-2-methoxyanilino]-3-oxoprop-1-enyl]benzoate
CID 8838661
(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-(3-methylsulfonylphenyl)prop-2-enamide
CID 9072513
5-chloro-N-(2-methoxy-5-sulfamoylphenyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 55471495
(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N',N'-dimethylprop-2-enehydrazide
CID 9180339
(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-(4-methylpiperazin-1-yl)prop-2-enamide
CID 9205811
(E)-N-(2-acetamido-5-bromophenyl)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide
CID 60621079
(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2,5-dimethoxyphenyl)prop-2-enamide
CID 17416575
3-[[(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoyl]amino]-4-pyrrolidin-1-ylbenzamide
CID 24614118
(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

Frequently Asked Questions

What is the IUPAC name of (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]prop-2-enamide?
The IUPAC name of (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]prop-2-enamide (CID 16562986) is (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]prop-2-enamide?
The canonical SMILES for (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]prop-2-enamide is COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)/C=C/c1cc(Cl)c2c(c1)OCCCO2.
What is the InChIKey of (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]prop-2-enamide?
The InChIKey is ASAXJEVQCXUJPE-VMPITWQZSA-N. The full InChI is InChI=1S/C21H23ClN2O6S/c1-24(2)31(26,27)15-6-7-18(28-3)17(13-15)23-20(25)8-5-14-11-16(22)21-19(12-14)29-9-4-10-30-21/h5-8,11-13H,4,9-10H2,1-3H3,(H,23,25)/b8-5+.
What are the key properties of (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]prop-2-enamide?
(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]prop-2-enamide has a molecular weight of 466.94 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 6 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-[5-(dimethylsulfamoyl)-2-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 16562986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).