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

C26H25F3N2O3S — CID 71263416

IUPACN-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)cyclopentyl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESO=S(=O)(NC1CCC(N2c3ccccc3CCc3ccccc32)C1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C26H25F3N2O3S/c27-26(28,29)34-22-13-15-23(16-14-22)35(32,33)30-20-11-12-21(17-20)31-24-7-3-1-5-18(24)9-10-19-6-2-4-8-25(19)31/h1-8,13-16,20-21,30H,9-12,17H2
InChIKeyVSDIVHQXKGKHOM-UHFFFAOYSA-N
MW502.56 g/mol
LogP5.72
Rot. Bonds5

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

N-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)cyclopentyl]-4-(trifluoromethoxy)benzenesulfonamide (PubChem CID 71263416) has the molecular formula C26H25F3N2O3S and a molecular weight of 502.56 g/mol. Its IUPAC name is N-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)cyclopentyl]-4-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)cyclopentyl]-4-(trifluoromethoxy)benzenesulfonamide
PubChem CID71263416
Molecular FormulaC26H25F3N2O3S
Molecular Weight502.56 g/mol
Exact Mass502.15
IUPAC NameN-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)cyclopentyl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESO=S(=O)(NC1CCC(N2c3ccccc3CCc3ccccc32)C1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C26H25F3N2O3S/c27-26(28,29)34-22-13-15-23(16-14-22)35(32,33)30-20-11-12-21(17-20)31-24-7-3-1-5-18(24)9-10-19-6-2-4-8-25(19)31/h1-8,13-16,20-21,30H,9-12,17H2
InChIKeyVSDIVHQXKGKHOM-UHFFFAOYSA-N
XLogP5.72
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.56
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)cyclopentyl]-4-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of N-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)cyclopentyl]-4-(trifluoromethoxy)benzenesulfonamide (CID 71263416) is N-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)cyclopentyl]-4-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for N-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)cyclopentyl]-4-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for N-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)cyclopentyl]-4-(trifluoromethoxy)benzenesulfonamide is O=S(=O)(NC1CCC(N2c3ccccc3CCc3ccccc32)C1)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of N-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)cyclopentyl]-4-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is VSDIVHQXKGKHOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N2O3S/c27-26(28,29)34-22-13-15-23(16-14-22)35(32,33)30-20-11-12-21(17-20)31-24-7-3-1-5-18(24)9-10-19-6-2-4-8-25(19)31/h1-8,13-16,20-21,30H,9-12,17H2.
What are the key properties of N-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)cyclopentyl]-4-(trifluoromethoxy)benzenesulfonamide?
N-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)cyclopentyl]-4-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 502.56 g/mol, XLogP of 5.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)cyclopentyl]-4-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 71263416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).