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

C23H22ClFN2O2S — CID 71263390

IUPACN-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-4-fluorobenzenesulfonamide
SMILESO=S(=O)(NCCCN1c2ccccc2CCc2ccc(Cl)cc21)c1ccc(F)cc1
InChIInChI=1S/C23H22ClFN2O2S/c24-19-9-8-18-7-6-17-4-1-2-5-22(17)27(23(18)16-19)15-3-14-26-30(28,29)21-12-10-20(25)11-13-21/h1-2,4-5,8-13,16,26H,3,6-7,14-15H2
InChIKeyLASWCERCDDPKTD-UHFFFAOYSA-N
MW444.96 g/mol
LogP5.08
Rot. Bonds6

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

N-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-4-fluorobenzenesulfonamide (PubChem CID 71263390) has the molecular formula C23H22ClFN2O2S and a molecular weight of 444.96 g/mol. Its IUPAC name is N-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-4-fluorobenzenesulfonamide
PubChem CID71263390
Molecular FormulaC23H22ClFN2O2S
Molecular Weight444.96 g/mol
Exact Mass444.11
IUPAC NameN-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-4-fluorobenzenesulfonamide
SMILESO=S(=O)(NCCCN1c2ccccc2CCc2ccc(Cl)cc21)c1ccc(F)cc1
InChIInChI=1S/C23H22ClFN2O2S/c24-19-9-8-18-7-6-17-4-1-2-5-22(17)27(23(18)16-19)15-3-14-26-30(28,29)21-12-10-20(25)11-13-21/h1-2,4-5,8-13,16,26H,3,6-7,14-15H2
InChIKeyLASWCERCDDPKTD-UHFFFAOYSA-N
XLogP5.08
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.96
LogP ≤ 55.08
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 N-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-4-fluorobenzenesulfonamide?
The IUPAC name of N-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-4-fluorobenzenesulfonamide (CID 71263390) is N-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-4-fluorobenzenesulfonamide is O=S(=O)(NCCCN1c2ccccc2CCc2ccc(Cl)cc21)c1ccc(F)cc1.
What is the InChIKey of N-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-4-fluorobenzenesulfonamide?
The InChIKey is LASWCERCDDPKTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClFN2O2S/c24-19-9-8-18-7-6-17-4-1-2-5-22(17)27(23(18)16-19)15-3-14-26-30(28,29)21-12-10-20(25)11-13-21/h1-2,4-5,8-13,16,26H,3,6-7,14-15H2.
What are the key properties of N-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-4-fluorobenzenesulfonamide?
N-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-4-fluorobenzenesulfonamide has a molecular weight of 444.96 g/mol, XLogP of 5.08, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 71263390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).