3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-[(4-methylsulfonylphenyl)sulfonimidoyl]propan-1-amine

C24H26ClN3O3S2 — CID 166592688

IUPAC3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-[(4-methylsulfonylphenyl)sulfonimidoyl]propan-1-amine
SMILES[H]N=S(=O)(NCCCN1c2ccccc2CCc2ccc(Cl)cc21)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C24H26ClN3O3S2/c1-32(29,30)21-11-13-22(14-12-21)33(26,31)27-15-4-16-28-23-6-3-2-5-18(23)7-8-19-9-10-20(25)17-24(19)28/h2-3,5-6,9-14,17H,4,7-8,15-16H2,1H3,(H2,26,27,31)
InChIKeyPBRXZCLYNYXXAZ-UHFFFAOYSA-N
MW504.08 g/mol
LogP4.98
Rot. Bonds7

About 3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-[(4-methylsulfonylphenyl)sulfonimidoyl]propan-1-amine

3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-[(4-methylsulfonylphenyl)sulfonimidoyl]propan-1-amine (PubChem CID 166592688) has the molecular formula C24H26ClN3O3S2 and a molecular weight of 504.08 g/mol. Its IUPAC name is 3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-[(4-methylsulfonylphenyl)sulfonimidoyl]propan-1-amine.

Molecular Properties

Compound Name3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-[(4-methylsulfonylphenyl)sulfonimidoyl]propan-1-amine
PubChem CID166592688
Molecular FormulaC24H26ClN3O3S2
Molecular Weight504.08 g/mol
Exact Mass503.11
IUPAC Name3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-[(4-methylsulfonylphenyl)sulfonimidoyl]propan-1-amine
SMILES[H]N=S(=O)(NCCCN1c2ccccc2CCc2ccc(Cl)cc21)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C24H26ClN3O3S2/c1-32(29,30)21-11-13-22(14-12-21)33(26,31)27-15-4-16-28-23-6-3-2-5-18(23)7-8-19-9-10-20(25)17-24(19)28/h2-3,5-6,9-14,17H,4,7-8,15-16H2,1H3,(H2,26,27,31)
InChIKeyPBRXZCLYNYXXAZ-UHFFFAOYSA-N
XLogP4.98
TPSA90.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.08
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-4-methylsulfonylbenzenesulfonamide
CID 71259874
3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-[(3,4-dichlorophenyl)sulfonimidoyl]propan-1-amine
CID 166592657
N-[4-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propylsulfamoyl]phenyl]acetamide
CID 90308499
3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-[(2,5-dichlorothiophen-3-yl)sulfonimidoyl]propan-1-amine
CID 166592404
3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-ethylpropan-1-amine
CID 102077746
N-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-3-(trifluoromethoxy)benzenesulfonamide
CID 71259465
acetic acid;(E)-4-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propylamino]but-2-enoic acid
CID 167648273
N-[2-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 71263406
(Z)-but-2-enedioic acid;(E)-4-[5-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)pentylamino]but-2-enoic acid
CID 174189980
3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-[(4-methylphenyl)methyl]propan-1-amine;3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-(pyridin-3-ylmethyl)propan-1-amine;N-[11-[3-[(4-methylphenyl)methylamino]propyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]methanesulfonamide
CID 158973219
ethyl (E)-4-[5-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)pentylamino]but-2-enoate
CID 155383113
3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-ethylpropan-1-amine
CID 91474056

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-[(4-methylsulfonylphenyl)sulfonimidoyl]propan-1-amine?
The IUPAC name of 3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-[(4-methylsulfonylphenyl)sulfonimidoyl]propan-1-amine (CID 166592688) is 3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-[(4-methylsulfonylphenyl)sulfonimidoyl]propan-1-amine.
What is the SMILES notation for 3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-[(4-methylsulfonylphenyl)sulfonimidoyl]propan-1-amine?
The canonical SMILES for 3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-[(4-methylsulfonylphenyl)sulfonimidoyl]propan-1-amine is [H]N=S(=O)(NCCCN1c2ccccc2CCc2ccc(Cl)cc21)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-[(4-methylsulfonylphenyl)sulfonimidoyl]propan-1-amine?
The InChIKey is PBRXZCLYNYXXAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN3O3S2/c1-32(29,30)21-11-13-22(14-12-21)33(26,31)27-15-4-16-28-23-6-3-2-5-18(23)7-8-19-9-10-20(25)17-24(19)28/h2-3,5-6,9-14,17H,4,7-8,15-16H2,1H3,(H2,26,27,31).
What are the key properties of 3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-[(4-methylsulfonylphenyl)sulfonimidoyl]propan-1-amine?
3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-[(4-methylsulfonylphenyl)sulfonimidoyl]propan-1-amine has a molecular weight of 504.08 g/mol, XLogP of 4.98, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-[(4-methylsulfonylphenyl)sulfonimidoyl]propan-1-amine is sourced from PubChem (CID 166592688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).