2-[benzyl(prop-2-enyl)amino]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide

C24H30N4O3S — CID 55598443

IUPAC2-[benzyl(prop-2-enyl)amino]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide
SMILESC=CCN(CC(=O)Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1)Cc1ccccc1
InChIInChI=1S/C24H30N4O3S/c1-2-16-28(18-20-10-5-3-6-11-20)19-24(29)26-21-12-9-13-22(17-21)32(30,31)27-23-14-7-4-8-15-25-23/h2-3,5-6,9-13,17H,1,4,7-8,14-16,18-19H2,(H,25,27)(H,26,29)
InChIKeyNIDIDAFXQWWTOY-UHFFFAOYSA-N
MW454.60 g/mol
LogP3.56
Rot. Bonds9

About 2-[benzyl(prop-2-enyl)amino]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide

2-[benzyl(prop-2-enyl)amino]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide (PubChem CID 55598443) has the molecular formula C24H30N4O3S and a molecular weight of 454.60 g/mol. Its IUPAC name is 2-[benzyl(prop-2-enyl)amino]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[benzyl(prop-2-enyl)amino]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide
PubChem CID55598443
Molecular FormulaC24H30N4O3S
Molecular Weight454.60 g/mol
Exact Mass454.20
IUPAC Name2-[benzyl(prop-2-enyl)amino]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide
SMILESC=CCN(CC(=O)Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1)Cc1ccccc1
InChIInChI=1S/C24H30N4O3S/c1-2-16-28(18-20-10-5-3-6-11-20)19-24(29)26-21-12-9-13-22(17-21)32(30,31)27-23-14-7-4-8-15-25-23/h2-3,5-6,9-13,17H,1,4,7-8,14-16,18-19H2,(H,25,27)(H,26,29)
InChIKeyNIDIDAFXQWWTOY-UHFFFAOYSA-N
XLogP3.56
TPSA90.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.60
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-chlorophenyl)methyl-ethylamino]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide
CID 55741970
2-[(4-cyanophenyl)methyl-methylamino]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide
CID 55628505
N-methyl-N-[2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl]benzamide
CID 55573199
2-[(3-chlorophenyl)methyl-methylamino]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide
CID 27249393
2-(phenylcarbamoylamino)-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide
CID 24583595
2-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide
CID 55412859
2-[methyl-[(2-methylphenyl)methyl]amino]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide
CID 27215703
2-(2,6-dichlorophenyl)-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide
CID 55338256
2-[(4-methylphenyl)methylamino]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide
CID 4597074
4-prop-2-enoxy-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]benzamide
CID 55577334
2-[(2-phenoxyacetyl)amino]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide
CID 24645838
2-cyclohexylidene-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]acetamide
CID 60574245

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl(prop-2-enyl)amino]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide?
The IUPAC name of 2-[benzyl(prop-2-enyl)amino]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide (CID 55598443) is 2-[benzyl(prop-2-enyl)amino]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide.
What is the SMILES notation for 2-[benzyl(prop-2-enyl)amino]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide?
The canonical SMILES for 2-[benzyl(prop-2-enyl)amino]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide is C=CCN(CC(=O)Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1)Cc1ccccc1.
What is the InChIKey of 2-[benzyl(prop-2-enyl)amino]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide?
The InChIKey is NIDIDAFXQWWTOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O3S/c1-2-16-28(18-20-10-5-3-6-11-20)19-24(29)26-21-12-9-13-22(17-21)32(30,31)27-23-14-7-4-8-15-25-23/h2-3,5-6,9-13,17H,1,4,7-8,14-16,18-19H2,(H,25,27)(H,26,29).
What are the key properties of 2-[benzyl(prop-2-enyl)amino]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide?
2-[benzyl(prop-2-enyl)amino]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide has a molecular weight of 454.60 g/mol, XLogP of 3.56, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl(prop-2-enyl)amino]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide is sourced from PubChem (CID 55598443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).