4-chloro-N-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]benzenesulfonamide

C23H23ClN2O2S — CID 71259257

IUPAC4-chloro-N-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]benzenesulfonamide
SMILESO=S(=O)(NCCCN1c2ccccc2CCc2ccccc21)c1ccc(Cl)cc1
InChIInChI=1S/C23H23ClN2O2S/c24-20-12-14-21(15-13-20)29(27,28)25-16-5-17-26-22-8-3-1-6-18(22)10-11-19-7-2-4-9-23(19)26/h1-4,6-9,12-15,25H,5,10-11,16-17H2
InChIKeyYHIZCRFLPPSFGT-UHFFFAOYSA-N
MW426.97 g/mol
LogP4.95
Rot. Bonds6

About 4-chloro-N-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]benzenesulfonamide

4-chloro-N-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]benzenesulfonamide (PubChem CID 71259257) has the molecular formula C23H23ClN2O2S and a molecular weight of 426.97 g/mol. Its IUPAC name is 4-chloro-N-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]benzenesulfonamide
PubChem CID71259257
Molecular FormulaC23H23ClN2O2S
Molecular Weight426.97 g/mol
Exact Mass426.12
IUPAC Name4-chloro-N-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]benzenesulfonamide
SMILESO=S(=O)(NCCCN1c2ccccc2CCc2ccccc21)c1ccc(Cl)cc1
InChIInChI=1S/C23H23ClN2O2S/c24-20-12-14-21(15-13-20)29(27,28)25-16-5-17-26-22-8-3-1-6-18(22)10-11-19-7-2-4-9-23(19)26/h1-4,6-9,12-15,25H,5,10-11,16-17H2
InChIKeyYHIZCRFLPPSFGT-UHFFFAOYSA-N
XLogP4.95
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.97
LogP ≤ 54.95
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-chloro-N-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]benzenesulfonamide (CID 71259257) is 4-chloro-N-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]benzenesulfonamide is O=S(=O)(NCCCN1c2ccccc2CCc2ccccc21)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]benzenesulfonamide?
The InChIKey is YHIZCRFLPPSFGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN2O2S/c24-20-12-14-21(15-13-20)29(27,28)25-16-5-17-26-22-8-3-1-6-18(22)10-11-19-7-2-4-9-23(19)26/h1-4,6-9,12-15,25H,5,10-11,16-17H2.
What are the key properties of 4-chloro-N-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]benzenesulfonamide?
4-chloro-N-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]benzenesulfonamide has a molecular weight of 426.97 g/mol, XLogP of 4.95, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]benzenesulfonamide is sourced from PubChem (CID 71259257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).