N-[(6aS,13bS)-11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-4-yl]-4-fluorobenzenesulfonamide

C25H24ClFN2O3S — CID 11340741

IUPACN-[(6aS,13bS)-11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-4-yl]-4-fluorobenzenesulfonamide
SMILESCN1CCc2cc(Cl)c(O)cc2[C@H]2c3cccc(NS(=O)(=O)c4ccc(F)cc4)c3CC[C@@H]21
InChIInChI=1S/C25H24ClFN2O3S/c1-29-12-11-15-13-21(26)24(30)14-20(15)25-19-3-2-4-22(18(19)9-10-23(25)29)28-33(31,32)17-7-5-16(27)6-8-17/h2-8,13-14,23,25,28,30H,9-12H2,1H3/t23-,25+/m0/s1
InChIKeyXSKACBUJQWQXBL-UKILVPOCSA-N
MW487.00 g/mol
LogP4.92
Rot. Bonds3

About N-[(6aS,13bS)-11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-4-yl]-4-fluorobenzenesulfonamide

N-[(6aS,13bS)-11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-4-yl]-4-fluorobenzenesulfonamide (PubChem CID 11340741) has the molecular formula C25H24ClFN2O3S and a molecular weight of 487.00 g/mol. Its IUPAC name is N-[(6aS,13bS)-11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-4-yl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[(6aS,13bS)-11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-4-yl]-4-fluorobenzenesulfonamide
PubChem CID11340741
Molecular FormulaC25H24ClFN2O3S
Molecular Weight487.00 g/mol
Exact Mass486.12
IUPAC NameN-[(6aS,13bS)-11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-4-yl]-4-fluorobenzenesulfonamide
SMILESCN1CCc2cc(Cl)c(O)cc2[C@H]2c3cccc(NS(=O)(=O)c4ccc(F)cc4)c3CC[C@@H]21
InChIInChI=1S/C25H24ClFN2O3S/c1-29-12-11-15-13-21(26)24(30)14-20(15)25-19-3-2-4-22(18(19)9-10-23(25)29)28-33(31,32)17-7-5-16(27)6-8-17/h2-8,13-14,23,25,28,30H,9-12H2,1H3/t23-,25+/m0/s1
InChIKeyXSKACBUJQWQXBL-UKILVPOCSA-N
XLogP4.92
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.00
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[(6aS,13bS)-11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-4-yl]-4-fluorobenzenesulfonamide with MolForge

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Related Compounds

(6aS)-11-chloro-7-methyl-4-nitro-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol
CID 143031206
1-(11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-4-yl)-3-(2,6-dichloro-4-pyridinyl)urea
CID 11466490
(6aS,13bR)-3-amino-11-chloro-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol
CID 46231646
(6aR,13bR)-3-(hydroxymethyl)-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-2-ol
CID 67852310
N-(3-chloro-2-methylphenyl)-4-fluorobenzenesulfonamide
CID 711089
4-chloro-N-(2-chlorophenyl)-3-[(4-fluorophenyl)sulfonylamino]benzamide
CID 30879902
4-[(4-fluorophenyl)sulfonylamino]-3-hydroxybenzoic acid
CID 60827855
4-fluoro-N-[2-[4-(2-hydroxybenzoyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide
CID 55646336
5,10-dimethyl-10-azatetracyclo[9.7.0.02,7.013,18]octadeca-2(7),3,5,13,15,17-hexaen-4-ol
CID 19089138
N-benzyl-4-chloro-3-[(4-fluorophenyl)sulfonylamino]benzamide
CID 27670254
4-chloro-N-[4-(3,5-dimethylpiperidin-1-yl)butyl]-3-[(4-fluorophenyl)sulfonylamino]benzamide
CID 166180565
3-fluoro-N-[2-[(4-fluorophenyl)sulfonylamino]phenyl]benzamide
CID 78805836

Frequently Asked Questions

What is the IUPAC name of N-[(6aS,13bS)-11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-4-yl]-4-fluorobenzenesulfonamide?
The IUPAC name of N-[(6aS,13bS)-11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-4-yl]-4-fluorobenzenesulfonamide (CID 11340741) is N-[(6aS,13bS)-11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-4-yl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[(6aS,13bS)-11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-4-yl]-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[(6aS,13bS)-11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-4-yl]-4-fluorobenzenesulfonamide is CN1CCc2cc(Cl)c(O)cc2[C@H]2c3cccc(NS(=O)(=O)c4ccc(F)cc4)c3CC[C@@H]21.
What is the InChIKey of N-[(6aS,13bS)-11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-4-yl]-4-fluorobenzenesulfonamide?
The InChIKey is XSKACBUJQWQXBL-UKILVPOCSA-N. The full InChI is InChI=1S/C25H24ClFN2O3S/c1-29-12-11-15-13-21(26)24(30)14-20(15)25-19-3-2-4-22(18(19)9-10-23(25)29)28-33(31,32)17-7-5-16(27)6-8-17/h2-8,13-14,23,25,28,30H,9-12H2,1H3/t23-,25+/m0/s1.
What are the key properties of N-[(6aS,13bS)-11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-4-yl]-4-fluorobenzenesulfonamide?
N-[(6aS,13bS)-11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-4-yl]-4-fluorobenzenesulfonamide has a molecular weight of 487.00 g/mol, XLogP of 4.92, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6aS,13bS)-11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-4-yl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 11340741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).