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

C24H25ClN2O2S — CID 71263391

IUPACN-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCCN2c3ccccc3CCc3ccc(Cl)cc32)cc1
InChIInChI=1S/C24H25ClN2O2S/c1-18-7-13-22(14-8-18)30(28,29)26-15-4-16-27-23-6-3-2-5-19(23)9-10-20-11-12-21(25)17-24(20)27/h2-3,5-8,11-14,17,26H,4,9-10,15-16H2,1H3
InChIKeySNTBJWAWCGJFJN-UHFFFAOYSA-N
MW441.00 g/mol
LogP5.25
Rot. Bonds6

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

N-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-4-methylbenzenesulfonamide (PubChem CID 71263391) has the molecular formula C24H25ClN2O2S and a molecular weight of 441.00 g/mol. Its IUPAC name is N-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-4-methylbenzenesulfonamide
PubChem CID71263391
Molecular FormulaC24H25ClN2O2S
Molecular Weight441.00 g/mol
Exact Mass440.13
IUPAC NameN-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCCN2c3ccccc3CCc3ccc(Cl)cc32)cc1
InChIInChI=1S/C24H25ClN2O2S/c1-18-7-13-22(14-8-18)30(28,29)26-15-4-16-27-23-6-3-2-5-19(23)9-10-20-11-12-21(25)17-24(20)27/h2-3,5-8,11-14,17,26H,4,9-10,15-16H2,1H3
InChIKeySNTBJWAWCGJFJN-UHFFFAOYSA-N
XLogP5.25
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 ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(4-Chloro-phenyl)-N-(3-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)-benzenesulfonamide
CID 10173403
4-(4-chlorophenyl)-3-methyl-N-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)benzenesulfonamide
CID 10216820
N-(4-chlorophenyl)-N-[[4-(diethylamino)phenyl]methyl]-4-propan-2-ylbenzenesulfonamide
CID 71584160
N-(4-chlorobenzyl)-N~2~-(2-ethylphenyl)-N~2~-[(4-methylphenyl)sulfonyl]glycinamide
CID 1283333
N-[2-(4-chlorophenyl)ethyl]-N~2~-(2-methylphenyl)-N~2~-[(4-methylphenyl)sulfonyl]glycinamide
CID 3508209
N-{2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]cyclohexyl}benzenesulfonamide
CID 23604934
4-(4-chlorophenyl)-N-(3,8-dimethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)benzenesulfonamide
CID 44425706
4-(4-chlorophenyl)-N-(3-methyl-8-propan-2-yl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)benzenesulfonamide
CID 44425708
4-(4-chlorophenyl)-N-[3-methyl-8-(propan-2-ylamino)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]benzenesulfonamide
CID 44425719
N-[(4-chlorophenyl)methyl]-N-[[4-(diethylamino)phenyl]methyl]-4-methylbenzenesulfonamide
CID 71623289
(E)-3-[4-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propylsulfamoyl]phenyl]-N-hydroxyprop-2-enamide
CID 156021102
(E)-3-[3-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propylsulfamoyl]phenyl]-N-hydroxyprop-2-enamide
CID 156022065

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-4-methylbenzenesulfonamide (CID 71263391) is N-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-4-methylbenzenesulfonamide is Cc1ccc(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-methylbenzenesulfonamide?
The InChIKey is SNTBJWAWCGJFJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN2O2S/c1-18-7-13-22(14-8-18)30(28,29)26-15-4-16-27-23-6-3-2-5-19(23)9-10-20-11-12-21(25)17-24(20)27/h2-3,5-8,11-14,17,26H,4,9-10,15-16H2,1H3.
What are the key properties of N-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-4-methylbenzenesulfonamide?
N-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-4-methylbenzenesulfonamide has a molecular weight of 441.00 g/mol, XLogP of 5.25, 6 rotatable bonds, 1 hydrogen bond donors, and 3 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-methylbenzenesulfonamide is sourced from PubChem (CID 71263391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).