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

C24H25ClN2O2S — CID 71263426

IUPAC4-chloro-N-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-methylpropyl]benzenesulfonamide
SMILESCC(CNS(=O)(=O)c1ccc(Cl)cc1)CN1c2ccccc2CCc2ccccc21
InChIInChI=1S/C24H25ClN2O2S/c1-18(16-26-30(28,29)22-14-12-21(25)13-15-22)17-27-23-8-4-2-6-19(23)10-11-20-7-3-5-9-24(20)27/h2-9,12-15,18,26H,10-11,16-17H2,1H3
InChIKeyGRPRHNYXPGRXBF-UHFFFAOYSA-N
MW441.00 g/mol
LogP5.19
Rot. Bonds6

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

4-chloro-N-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-methylpropyl]benzenesulfonamide (PubChem CID 71263426) has the molecular formula C24H25ClN2O2S and a molecular weight of 441.00 g/mol. Its IUPAC name is 4-chloro-N-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-methylpropyl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-methylpropyl]benzenesulfonamide
PubChem CID71263426
Molecular FormulaC24H25ClN2O2S
Molecular Weight441.00 g/mol
Exact Mass440.13
IUPAC Name4-chloro-N-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-methylpropyl]benzenesulfonamide
SMILESCC(CNS(=O)(=O)c1ccc(Cl)cc1)CN1c2ccccc2CCc2ccccc21
InChIInChI=1S/C24H25ClN2O2S/c1-18(16-26-30(28,29)22-14-12-21(25)13-15-22)17-27-23-8-4-2-6-19(23)10-11-20-7-3-5-9-24(20)27/h2-9,12-15,18,26H,10-11,16-17H2,1H3
InChIKeyGRPRHNYXPGRXBF-UHFFFAOYSA-N
XLogP5.19
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.00
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-methylpropyl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-methylpropyl]benzenesulfonamide (CID 71263426) is 4-chloro-N-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-methylpropyl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-methylpropyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-methylpropyl]benzenesulfonamide is CC(CNS(=O)(=O)c1ccc(Cl)cc1)CN1c2ccccc2CCc2ccccc21.
What is the InChIKey of 4-chloro-N-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-methylpropyl]benzenesulfonamide?
The InChIKey is GRPRHNYXPGRXBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN2O2S/c1-18(16-26-30(28,29)22-14-12-21(25)13-15-22)17-27-23-8-4-2-6-19(23)10-11-20-7-3-5-9-24(20)27/h2-9,12-15,18,26H,10-11,16-17H2,1H3.
What are the key properties of 4-chloro-N-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-methylpropyl]benzenesulfonamide?
4-chloro-N-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-methylpropyl]benzenesulfonamide has a molecular weight of 441.00 g/mol, XLogP of 5.19, 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-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-methylpropyl]benzenesulfonamide is sourced from PubChem (CID 71263426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).