N-[4-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propylsulfamoyl]phenyl]acetamide

C25H26ClN3O3S — CID 90308499

IUPACN-[4-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propylsulfamoyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)NCCCN2c3ccccc3CCc3ccc(Cl)cc32)cc1
InChIInChI=1S/C25H26ClN3O3S/c1-18(30)28-22-11-13-23(14-12-22)33(31,32)27-15-4-16-29-24-6-3-2-5-19(24)7-8-20-9-10-21(26)17-25(20)29/h2-3,5-6,9-14,17,27H,4,7-8,15-16H2,1H3,(H,28,30)
InChIKeyNUEOHNOTWYXXTP-UHFFFAOYSA-N
MW484.02 g/mol
LogP4.90
Rot. Bonds7

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

N-[4-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propylsulfamoyl]phenyl]acetamide (PubChem CID 90308499) has the molecular formula C25H26ClN3O3S and a molecular weight of 484.02 g/mol. Its IUPAC name is N-[4-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propylsulfamoyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propylsulfamoyl]phenyl]acetamide
PubChem CID90308499
Molecular FormulaC25H26ClN3O3S
Molecular Weight484.02 g/mol
Exact Mass483.14
IUPAC NameN-[4-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propylsulfamoyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)NCCCN2c3ccccc3CCc3ccc(Cl)cc32)cc1
InChIInChI=1S/C25H26ClN3O3S/c1-18(30)28-22-11-13-23(14-12-22)33(31,32)27-15-4-16-29-24-6-3-2-5-19(24)7-8-20-9-10-21(26)17-25(20)29/h2-3,5-6,9-14,17,27H,4,7-8,15-16H2,1H3,(H,28,30)
InChIKeyNUEOHNOTWYXXTP-UHFFFAOYSA-N
XLogP4.90
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.02
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(4-methylsulfonylphenyl)sulfonimidoyl]propan-1-amine
CID 166592688
3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-[(3,4-dichlorophenyl)sulfonimidoyl]propan-1-amine
CID 166592657
N-[2-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 71263406
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
3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-ethylpropan-1-amine
CID 102077746
N-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethylsulfamoyl]phenyl]acetamide
CID 42428482
3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-[(2,5-dichlorothiophen-3-yl)sulfonimidoyl]propan-1-amine
CID 166592404
(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-[(4-chlorophenyl)sulfonylamino]-N-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]propanamide
CID 17225798
ethyl (E)-4-[5-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)pentylamino]but-2-enoate
CID 155383113

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propylsulfamoyl]phenyl]acetamide?
The IUPAC name of N-[4-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propylsulfamoyl]phenyl]acetamide (CID 90308499) is N-[4-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propylsulfamoyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propylsulfamoyl]phenyl]acetamide?
The canonical SMILES for N-[4-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propylsulfamoyl]phenyl]acetamide is CC(=O)Nc1ccc(S(=O)(=O)NCCCN2c3ccccc3CCc3ccc(Cl)cc32)cc1.
What is the InChIKey of N-[4-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propylsulfamoyl]phenyl]acetamide?
The InChIKey is NUEOHNOTWYXXTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN3O3S/c1-18(30)28-22-11-13-23(14-12-22)33(31,32)27-15-4-16-29-24-6-3-2-5-19(24)7-8-20-9-10-21(26)17-25(20)29/h2-3,5-6,9-14,17,27H,4,7-8,15-16H2,1H3,(H,28,30).
What are the key properties of N-[4-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propylsulfamoyl]phenyl]acetamide?
N-[4-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propylsulfamoyl]phenyl]acetamide has a molecular weight of 484.02 g/mol, XLogP of 4.90, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propylsulfamoyl]phenyl]acetamide is sourced from PubChem (CID 90308499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).