4-chloro-N-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]benzenesulfonamide

C23H22Cl2N2O2S — CID 71259156

IUPAC4-chloro-N-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]benzenesulfonamide
SMILESO=S(=O)(NCCCN1c2ccccc2CCc2ccc(Cl)cc21)c1ccc(Cl)cc1
InChIInChI=1S/C23H22Cl2N2O2S/c24-19-10-12-21(13-11-19)30(28,29)26-14-3-15-27-22-5-2-1-4-17(22)6-7-18-8-9-20(25)16-23(18)27/h1-2,4-5,8-13,16,26H,3,6-7,14-15H2
InChIKeyFAFRZKIXEQUMTL-UHFFFAOYSA-N
MW461.41 g/mol
LogP5.60
Rot. Bonds6

About 4-chloro-N-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]benzenesulfonamide

4-chloro-N-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]benzenesulfonamide (PubChem CID 71259156) has the molecular formula C23H22Cl2N2O2S and a molecular weight of 461.41 g/mol. Its IUPAC name is 4-chloro-N-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]benzenesulfonamide
PubChem CID71259156
Molecular FormulaC23H22Cl2N2O2S
Molecular Weight461.41 g/mol
Exact Mass460.08
IUPAC Name4-chloro-N-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]benzenesulfonamide
SMILESO=S(=O)(NCCCN1c2ccccc2CCc2ccc(Cl)cc21)c1ccc(Cl)cc1
InChIInChI=1S/C23H22Cl2N2O2S/c24-19-10-12-21(13-11-19)30(28,29)26-14-3-15-27-22-5-2-1-4-17(22)6-7-18-8-9-20(25)16-23(18)27/h1-2,4-5,8-13,16,26H,3,6-7,14-15H2
InChIKeyFAFRZKIXEQUMTL-UHFFFAOYSA-N
XLogP5.60
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.41
LogP ≤ 55.60
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-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]benzenesulfonamide (CID 71259156) is 4-chloro-N-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]benzenesulfonamide is O=S(=O)(NCCCN1c2ccccc2CCc2ccc(Cl)cc21)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]benzenesulfonamide?
The InChIKey is FAFRZKIXEQUMTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl2N2O2S/c24-19-10-12-21(13-11-19)30(28,29)26-14-3-15-27-22-5-2-1-4-17(22)6-7-18-8-9-20(25)16-23(18)27/h1-2,4-5,8-13,16,26H,3,6-7,14-15H2.
What are the key properties of 4-chloro-N-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]benzenesulfonamide?
4-chloro-N-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]benzenesulfonamide has a molecular weight of 461.41 g/mol, XLogP of 5.60, 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-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]benzenesulfonamide is sourced from PubChem (CID 71259156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).