N-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-4-fluoro-N-methylbenzenesulfonamide

C24H25FN2O2S — CID 5299587

IUPACN-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-4-fluoro-N-methylbenzenesulfonamide
SMILESCN(CCCN1c2ccccc2CCc2ccccc21)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C24H25FN2O2S/c1-26(30(28,29)22-15-13-21(25)14-16-22)17-6-18-27-23-9-4-2-7-19(23)11-12-20-8-3-5-10-24(20)27/h2-5,7-10,13-16H,6,11-12,17-18H2,1H3
InChIKeyPKZYKJKYCOBCDC-UHFFFAOYSA-N
MW424.54 g/mol
LogP4.77
Rot. Bonds6

About N-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-4-fluoro-N-methylbenzenesulfonamide

N-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-4-fluoro-N-methylbenzenesulfonamide (PubChem CID 5299587) has the molecular formula C24H25FN2O2S and a molecular weight of 424.54 g/mol. Its IUPAC name is N-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-4-fluoro-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-4-fluoro-N-methylbenzenesulfonamide
PubChem CID5299587
Molecular FormulaC24H25FN2O2S
Molecular Weight424.54 g/mol
Exact Mass424.16
IUPAC NameN-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-4-fluoro-N-methylbenzenesulfonamide
SMILESCN(CCCN1c2ccccc2CCc2ccccc21)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C24H25FN2O2S/c1-26(30(28,29)22-15-13-21(25)14-16-22)17-6-18-27-23-9-4-2-7-19(23)11-12-20-8-3-5-10-24(20)27/h2-5,7-10,13-16H,6,11-12,17-18H2,1H3
InChIKeyPKZYKJKYCOBCDC-UHFFFAOYSA-N
XLogP4.77
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.54
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-4-fluoro-N-methylbenzenesulfonamide?
The IUPAC name of N-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-4-fluoro-N-methylbenzenesulfonamide (CID 5299587) is N-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-4-fluoro-N-methylbenzenesulfonamide.
What is the SMILES notation for N-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-4-fluoro-N-methylbenzenesulfonamide?
The canonical SMILES for N-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-4-fluoro-N-methylbenzenesulfonamide is CN(CCCN1c2ccccc2CCc2ccccc21)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of N-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-4-fluoro-N-methylbenzenesulfonamide?
The InChIKey is PKZYKJKYCOBCDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN2O2S/c1-26(30(28,29)22-15-13-21(25)14-16-22)17-6-18-27-23-9-4-2-7-19(23)11-12-20-8-3-5-10-24(20)27/h2-5,7-10,13-16H,6,11-12,17-18H2,1H3.
What are the key properties of N-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-4-fluoro-N-methylbenzenesulfonamide?
N-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-4-fluoro-N-methylbenzenesulfonamide has a molecular weight of 424.54 g/mol, XLogP of 4.77, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-4-fluoro-N-methylbenzenesulfonamide is sourced from PubChem (CID 5299587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).