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

C24H25ClN2O3S — CID 71609386

IUPACN-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCCCN2c3ccccc3CCc3ccc(Cl)cc32)cc1
InChIInChI=1S/C24H25ClN2O3S/c1-30-21-11-13-22(14-12-21)31(28,29)26-15-4-16-27-23-6-3-2-5-18(23)7-8-19-9-10-20(25)17-24(19)27/h2-3,5-6,9-14,17,26H,4,7-8,15-16H2,1H3
InChIKeySZZHHIVGORFVOV-UHFFFAOYSA-N
MW457.00 g/mol
LogP4.95
Rot. Bonds7

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

N-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-4-methoxybenzenesulfonamide (PubChem CID 71609386) has the molecular formula C24H25ClN2O3S and a molecular weight of 457.00 g/mol. Its IUPAC name is N-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-4-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-4-methoxybenzenesulfonamide
PubChem CID71609386
Molecular FormulaC24H25ClN2O3S
Molecular Weight457.00 g/mol
Exact Mass456.13
IUPAC NameN-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCCCN2c3ccccc3CCc3ccc(Cl)cc32)cc1
InChIInChI=1S/C24H25ClN2O3S/c1-30-21-11-13-22(14-12-21)31(28,29)26-15-4-16-27-23-6-3-2-5-18(23)7-8-19-9-10-20(25)17-24(19)27/h2-3,5-6,9-14,17,26H,4,7-8,15-16H2,1H3
InChIKeySZZHHIVGORFVOV-UHFFFAOYSA-N
XLogP4.95
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.00
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 N-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-4-methoxybenzenesulfonamide?
The IUPAC name of N-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-4-methoxybenzenesulfonamide (CID 71609386) is N-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-4-methoxybenzenesulfonamide.
What is the SMILES notation for N-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-4-methoxybenzenesulfonamide?
The canonical SMILES for N-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-4-methoxybenzenesulfonamide is COc1ccc(S(=O)(=O)NCCCN2c3ccccc3CCc3ccc(Cl)cc32)cc1.
What is the InChIKey of N-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-4-methoxybenzenesulfonamide?
The InChIKey is SZZHHIVGORFVOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN2O3S/c1-30-21-11-13-22(14-12-21)31(28,29)26-15-4-16-27-23-6-3-2-5-18(23)7-8-19-9-10-20(25)17-24(19)27/h2-3,5-6,9-14,17,26H,4,7-8,15-16H2,1H3.
What are the key properties of N-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-4-methoxybenzenesulfonamide?
N-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-4-methoxybenzenesulfonamide has a molecular weight of 457.00 g/mol, XLogP of 4.95, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-4-methoxybenzenesulfonamide is sourced from PubChem (CID 71609386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).