(E)-3-(1-benzofuran-2-yl)-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]prop-2-enamide

C23H23N3O4S — CID 33315687

IUPAC(E)-3-(1-benzofuran-2-yl)-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]prop-2-enamide
SMILESO=C(/C=C/c1cc2ccccc2o1)Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1
InChIInChI=1S/C23H23N3O4S/c27-23(13-12-19-15-17-7-3-4-10-21(17)30-19)25-18-8-6-9-20(16-18)31(28,29)26-22-11-2-1-5-14-24-22/h3-4,6-10,12-13,15-16H,1-2,5,11,14H2,(H,24,26)(H,25,27)/b13-12+
InChIKeyXKXTYRSYSHLVAP-OUKQBFOZSA-N
MW437.52 g/mol
LogP4.34
Rot. Bonds5

About (E)-3-(1-benzofuran-2-yl)-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]prop-2-enamide

(E)-3-(1-benzofuran-2-yl)-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]prop-2-enamide (PubChem CID 33315687) has the molecular formula C23H23N3O4S and a molecular weight of 437.52 g/mol. Its IUPAC name is (E)-3-(1-benzofuran-2-yl)-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1-benzofuran-2-yl)-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]prop-2-enamide
PubChem CID33315687
Molecular FormulaC23H23N3O4S
Molecular Weight437.52 g/mol
Exact Mass437.14
IUPAC Name(E)-3-(1-benzofuran-2-yl)-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]prop-2-enamide
SMILESO=C(/C=C/c1cc2ccccc2o1)Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1
InChIInChI=1S/C23H23N3O4S/c27-23(13-12-19-15-17-7-3-4-10-21(17)30-19)25-18-8-6-9-20(16-18)31(28,29)26-22-11-2-1-5-14-24-22/h3-4,6-10,12-13,15-16H,1-2,5,11,14H2,(H,24,26)(H,25,27)/b13-12+
InChIKeyXKXTYRSYSHLVAP-OUKQBFOZSA-N
XLogP4.34
TPSA100.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.52
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-cyclohexylidene-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]acetamide
CID 60574245
2-methyl-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 55465256
N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-3-methylbut-2-enamide
CID 30877296
(E)-3-(3-chloro-4-methylphenyl)-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]prop-2-enamide
CID 26846568
(E)-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-3-(3-nitrophenyl)prop-2-enamide
CID 26902026
2-(phenylcarbamoylamino)-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide
CID 24583595
2,3-dimethyl-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]quinoxaline-6-carboxamide
CID 24514431
2-(2,6-dichlorophenyl)-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide
CID 55338256
(E)-N-(4-acetamidophenyl)-3-(1-benzofuran-2-yl)prop-2-enamide
CID 35049946
(2R)-2-acetamido-3-methyl-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]butanamide
CID 9477293
4-ethyl-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]benzamide
CID 26856308
2-[(4-methylphenyl)methylamino]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide
CID 4597074

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-benzofuran-2-yl)-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-3-(1-benzofuran-2-yl)-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]prop-2-enamide (CID 33315687) is (E)-3-(1-benzofuran-2-yl)-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(1-benzofuran-2-yl)-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-(1-benzofuran-2-yl)-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]prop-2-enamide is O=C(/C=C/c1cc2ccccc2o1)Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1.
What is the InChIKey of (E)-3-(1-benzofuran-2-yl)-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]prop-2-enamide?
The InChIKey is XKXTYRSYSHLVAP-OUKQBFOZSA-N. The full InChI is InChI=1S/C23H23N3O4S/c27-23(13-12-19-15-17-7-3-4-10-21(17)30-19)25-18-8-6-9-20(16-18)31(28,29)26-22-11-2-1-5-14-24-22/h3-4,6-10,12-13,15-16H,1-2,5,11,14H2,(H,24,26)(H,25,27)/b13-12+.
What are the key properties of (E)-3-(1-benzofuran-2-yl)-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]prop-2-enamide?
(E)-3-(1-benzofuran-2-yl)-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]prop-2-enamide has a molecular weight of 437.52 g/mol, XLogP of 4.34, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-benzofuran-2-yl)-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]prop-2-enamide is sourced from PubChem (CID 33315687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).