4-ethenyl-N-[3-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)propyl]benzenesulfonamide;hydrochloride

C21H27ClN2O2S — CID 11452522

IUPAC4-ethenyl-N-[3-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)propyl]benzenesulfonamide;hydrochloride
SMILESC=Cc1ccc(S(=O)(=O)NCCCN2CCc3ccccc3CC2)cc1.Cl
InChIInChI=1S/C21H26N2O2S.ClH/c1-2-18-8-10-21(11-9-18)26(24,25)22-14-5-15-23-16-12-19-6-3-4-7-20(19)13-17-23;/h2-4,6-11,22H,1,5,12-17H2;1H
InChIKeyOUDIBMXJIYKOAQ-UHFFFAOYSA-N
MW406.98 g/mol
LogP3.52
Rot. Bonds7

About 4-ethenyl-N-[3-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)propyl]benzenesulfonamide;hydrochloride

4-ethenyl-N-[3-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)propyl]benzenesulfonamide;hydrochloride (PubChem CID 11452522) has the molecular formula C21H27ClN2O2S and a molecular weight of 406.98 g/mol. Its IUPAC name is 4-ethenyl-N-[3-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)propyl]benzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name4-ethenyl-N-[3-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)propyl]benzenesulfonamide;hydrochloride
PubChem CID11452522
Molecular FormulaC21H27ClN2O2S
Molecular Weight406.98 g/mol
Exact Mass406.15
IUPAC Name4-ethenyl-N-[3-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)propyl]benzenesulfonamide;hydrochloride
SMILESC=Cc1ccc(S(=O)(=O)NCCCN2CCc3ccccc3CC2)cc1.Cl
InChIInChI=1S/C21H26N2O2S.ClH/c1-2-18-8-10-21(11-9-18)26(24,25)22-14-5-15-23-16-12-19-6-3-4-7-20(19)13-17-23;/h2-4,6-11,22H,1,5,12-17H2;1H
InChIKeyOUDIBMXJIYKOAQ-UHFFFAOYSA-N
XLogP3.52
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.98
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-ethenyl-N-[3-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)propyl]benzenesulfonamide;hydrochloride?
The IUPAC name of 4-ethenyl-N-[3-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)propyl]benzenesulfonamide;hydrochloride (CID 11452522) is 4-ethenyl-N-[3-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)propyl]benzenesulfonamide;hydrochloride.
What is the SMILES notation for 4-ethenyl-N-[3-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)propyl]benzenesulfonamide;hydrochloride?
The canonical SMILES for 4-ethenyl-N-[3-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)propyl]benzenesulfonamide;hydrochloride is C=Cc1ccc(S(=O)(=O)NCCCN2CCc3ccccc3CC2)cc1.Cl.
What is the InChIKey of 4-ethenyl-N-[3-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)propyl]benzenesulfonamide;hydrochloride?
The InChIKey is OUDIBMXJIYKOAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O2S.ClH/c1-2-18-8-10-21(11-9-18)26(24,25)22-14-5-15-23-16-12-19-6-3-4-7-20(19)13-17-23;/h2-4,6-11,22H,1,5,12-17H2;1H.
What are the key properties of 4-ethenyl-N-[3-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)propyl]benzenesulfonamide;hydrochloride?
4-ethenyl-N-[3-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)propyl]benzenesulfonamide;hydrochloride has a molecular weight of 406.98 g/mol, XLogP of 3.52, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethenyl-N-[3-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)propyl]benzenesulfonamide;hydrochloride is sourced from PubChem (CID 11452522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).