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

C23H21Cl2FN2O2S — CID 71263404

IUPAC4-chloro-N-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-2-fluorobenzenesulfonamide
SMILESO=S(=O)(NCCCN1c2ccccc2CCc2ccc(Cl)cc21)c1ccc(Cl)cc1F
InChIInChI=1S/C23H21Cl2FN2O2S/c24-18-10-11-23(20(26)14-18)31(29,30)27-12-3-13-28-21-5-2-1-4-16(21)6-7-17-8-9-19(25)15-22(17)28/h1-2,4-5,8-11,14-15,27H,3,6-7,12-13H2
InChIKeyKYFCCGIJSDKJPA-UHFFFAOYSA-N
MW479.40 g/mol
LogP5.74
Rot. Bonds6

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

4-chloro-N-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-2-fluorobenzenesulfonamide (PubChem CID 71263404) has the molecular formula C23H21Cl2FN2O2S and a molecular weight of 479.40 g/mol. Its IUPAC name is 4-chloro-N-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-2-fluorobenzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-2-fluorobenzenesulfonamide
PubChem CID71263404
Molecular FormulaC23H21Cl2FN2O2S
Molecular Weight479.40 g/mol
Exact Mass478.07
IUPAC Name4-chloro-N-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-2-fluorobenzenesulfonamide
SMILESO=S(=O)(NCCCN1c2ccccc2CCc2ccc(Cl)cc21)c1ccc(Cl)cc1F
InChIInChI=1S/C23H21Cl2FN2O2S/c24-18-10-11-23(20(26)14-18)31(29,30)27-12-3-13-28-21-5-2-1-4-16(21)6-7-17-8-9-19(25)15-22(17)28/h1-2,4-5,8-11,14-15,27H,3,6-7,12-13H2
InChIKeyKYFCCGIJSDKJPA-UHFFFAOYSA-N
XLogP5.74
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.40
LogP ≤ 55.74
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]-2-fluorobenzenesulfonamide?
The IUPAC name of 4-chloro-N-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-2-fluorobenzenesulfonamide (CID 71263404) is 4-chloro-N-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-2-fluorobenzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-2-fluorobenzenesulfonamide?
The canonical SMILES for 4-chloro-N-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-2-fluorobenzenesulfonamide is O=S(=O)(NCCCN1c2ccccc2CCc2ccc(Cl)cc21)c1ccc(Cl)cc1F.
What is the InChIKey of 4-chloro-N-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-2-fluorobenzenesulfonamide?
The InChIKey is KYFCCGIJSDKJPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl2FN2O2S/c24-18-10-11-23(20(26)14-18)31(29,30)27-12-3-13-28-21-5-2-1-4-16(21)6-7-17-8-9-19(25)15-22(17)28/h1-2,4-5,8-11,14-15,27H,3,6-7,12-13H2.
What are the key properties of 4-chloro-N-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-2-fluorobenzenesulfonamide?
4-chloro-N-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-2-fluorobenzenesulfonamide has a molecular weight of 479.40 g/mol, XLogP of 5.74, 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]-2-fluorobenzenesulfonamide is sourced from PubChem (CID 71263404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).