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

C23H20ClF3N2O2S — CID 71259878

IUPACN-[2-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(NCCN1c2ccccc2CCc2ccc(Cl)cc21)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H20ClF3N2O2S/c24-19-10-7-17-6-5-16-3-1-2-4-21(16)29(22(17)15-19)14-13-28-32(30,31)20-11-8-18(9-12-20)23(25,26)27/h1-4,7-12,15,28H,5-6,13-14H2
InChIKeyMQCXRPJXFWZYKZ-UHFFFAOYSA-N
MW480.94 g/mol
LogP5.57
Rot. Bonds5

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

N-[2-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethyl]-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 71259878) has the molecular formula C23H20ClF3N2O2S and a molecular weight of 480.94 g/mol. Its IUPAC name is N-[2-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethyl]-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[2-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethyl]-4-(trifluoromethyl)benzenesulfonamide
PubChem CID71259878
Molecular FormulaC23H20ClF3N2O2S
Molecular Weight480.94 g/mol
Exact Mass480.09
IUPAC NameN-[2-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(NCCN1c2ccccc2CCc2ccc(Cl)cc21)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H20ClF3N2O2S/c24-19-10-7-17-6-5-16-3-1-2-4-21(16)29(22(17)15-19)14-13-28-32(30,31)20-11-8-18(9-12-20)23(25,26)27/h1-4,7-12,15,28H,5-6,13-14H2
InChIKeyMQCXRPJXFWZYKZ-UHFFFAOYSA-N
XLogP5.57
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.94
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethyl]-4-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[2-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethyl]-4-(trifluoromethyl)benzenesulfonamide (CID 71259878) is N-[2-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethyl]-4-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[2-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethyl]-4-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[2-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethyl]-4-(trifluoromethyl)benzenesulfonamide is O=S(=O)(NCCN1c2ccccc2CCc2ccc(Cl)cc21)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[2-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethyl]-4-(trifluoromethyl)benzenesulfonamide?
The InChIKey is MQCXRPJXFWZYKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClF3N2O2S/c24-19-10-7-17-6-5-16-3-1-2-4-21(16)29(22(17)15-19)14-13-28-32(30,31)20-11-8-18(9-12-20)23(25,26)27/h1-4,7-12,15,28H,5-6,13-14H2.
What are the key properties of N-[2-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethyl]-4-(trifluoromethyl)benzenesulfonamide?
N-[2-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethyl]-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 480.94 g/mol, XLogP of 5.57, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethyl]-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 71259878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).