3-methyl-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]but-2-enamide

C17H23N3O3S — CID 4147519

IUPAC3-methyl-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]but-2-enamide
SMILESCC(C)=CC(=O)Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1
InChIInChI=1S/C17H23N3O3S/c1-13(2)11-17(21)19-14-7-6-8-15(12-14)24(22,23)20-16-9-4-3-5-10-18-16/h6-8,11-12H,3-5,9-10H2,1-2H3,(H,18,20)(H,19,21)
InChIKeyYCUKUXHXLGOAGG-UHFFFAOYSA-N
MW349.46 g/mol
LogP2.84
Rot. Bonds4

About 3-methyl-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]but-2-enamide

3-methyl-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]but-2-enamide (PubChem CID 4147519) has the molecular formula C17H23N3O3S and a molecular weight of 349.46 g/mol. Its IUPAC name is 3-methyl-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]but-2-enamide.

Molecular Properties

Compound Name3-methyl-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]but-2-enamide
PubChem CID4147519
Molecular FormulaC17H23N3O3S
Molecular Weight349.46 g/mol
Exact Mass349.15
IUPAC Name3-methyl-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]but-2-enamide
SMILESCC(C)=CC(=O)Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1
InChIInChI=1S/C17H23N3O3S/c1-13(2)11-17(21)19-14-7-6-8-15(12-14)24(22,23)20-16-9-4-3-5-10-18-16/h6-8,11-12H,3-5,9-10H2,1-2H3,(H,18,20)(H,19,21)
InChIKeyYCUKUXHXLGOAGG-UHFFFAOYSA-N
XLogP2.84
TPSA87.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]but-2-enamide?
The IUPAC name of 3-methyl-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]but-2-enamide (CID 4147519) is 3-methyl-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]but-2-enamide.
What is the SMILES notation for 3-methyl-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]but-2-enamide?
The canonical SMILES for 3-methyl-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]but-2-enamide is CC(C)=CC(=O)Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1.
What is the InChIKey of 3-methyl-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]but-2-enamide?
The InChIKey is YCUKUXHXLGOAGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3S/c1-13(2)11-17(21)19-14-7-6-8-15(12-14)24(22,23)20-16-9-4-3-5-10-18-16/h6-8,11-12H,3-5,9-10H2,1-2H3,(H,18,20)(H,19,21).
What are the key properties of 3-methyl-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]but-2-enamide?
3-methyl-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]but-2-enamide has a molecular weight of 349.46 g/mol, XLogP of 2.84, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]but-2-enamide is sourced from PubChem (CID 4147519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).