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

C21H25ClN2O3S — CID 46231771

IUPACN-[(6aS,13bS)-11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-4-yl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1cccc2c1CC[C@H]1[C@H]2c2cc(O)c(Cl)cc2CCN1C
InChIInChI=1S/C21H25ClN2O3S/c1-3-28(26,27)23-18-6-4-5-15-14(18)7-8-19-21(15)16-12-20(25)17(22)11-13(16)9-10-24(19)2/h4-6,11-12,19,21,23,25H,3,7-10H2,1-2H3/t19-,21+/m0/s1
InChIKeyXFZGKJYILSESDD-PZJWPPBQSA-N
MW420.96 g/mol
LogP3.74
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]ethanesulfonamide

N-[(6aS,13bS)-11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-4-yl]ethanesulfonamide (PubChem CID 46231771) has the molecular formula C21H25ClN2O3S and a molecular weight of 420.96 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]ethanesulfonamide.

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]ethanesulfonamide
PubChem CID46231771
Molecular FormulaC21H25ClN2O3S
Molecular Weight420.96 g/mol
Exact Mass420.13
IUPAC NameN-[(6aS,13bS)-11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-4-yl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1cccc2c1CC[C@H]1[C@H]2c2cc(O)c(Cl)cc2CCN1C
InChIInChI=1S/C21H25ClN2O3S/c1-3-28(26,27)23-18-6-4-5-15-14(18)7-8-19-21(15)16-12-20(25)17(22)11-13(16)9-10-24(19)2/h4-6,11-12,19,21,23,25H,3,7-10H2,1-2H3/t19-,21+/m0/s1
InChIKeyXFZGKJYILSESDD-PZJWPPBQSA-N
XLogP3.74
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.96
LogP ≤ 53.74
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]ethanesulfonamide with MolForge

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Related Compounds

N-[(6aS,13bR)-11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-3-yl]methanesulfonamide
CID 11235174
N-[(6aS,13bR)-11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-3-yl]ethanesulfonamide
CID 11452916
(6aS,13bS)-11-chloro-7-methyl-4-(3-nitrophenyl)-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol
CID 46231995
(6aS,13bS)-11-chloro-4-[4-(dimethylamino)phenyl]-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol
CID 46232067
8-Chloro-5-(3-isothiocyanato-phenyl)-3-methyl-2,3,4,5-tetrahydro-1H-benzo[d]azepin-7-ol
CID 9819535
1-[(6aS,13bR)-11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-3-yl]-3-ethylurea
CID 11223303
N-[(6aS,13bR)-11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-3-yl]cyclopropanecarboxamide
CID 11315462
ethyl N-[(6aS,13bR)-11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-3-yl]carbamate
CID 11486421
(6aS,13bR)-3-amino-11-chloro-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol
CID 46231646
(6aS,13bS)-4-amino-11-chloro-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol
CID 46231768
N-[(6aS,13bS)-11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-4-yl]cyclopropanecarboxamide
CID 46231769
N-[(6aS,13bS)-11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-4-yl]methanesulfonamide
CID 46231770

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]ethanesulfonamide?
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]ethanesulfonamide (CID 46231771) is N-[(6aS,13bS)-11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-4-yl]ethanesulfonamide.
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]ethanesulfonamide?
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]ethanesulfonamide is CCS(=O)(=O)Nc1cccc2c1CC[C@H]1[C@H]2c2cc(O)c(Cl)cc2CCN1C.
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]ethanesulfonamide?
The InChIKey is XFZGKJYILSESDD-PZJWPPBQSA-N. The full InChI is InChI=1S/C21H25ClN2O3S/c1-3-28(26,27)23-18-6-4-5-15-14(18)7-8-19-21(15)16-12-20(25)17(22)11-13(16)9-10-24(19)2/h4-6,11-12,19,21,23,25H,3,7-10H2,1-2H3/t19-,21+/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]ethanesulfonamide?
N-[(6aS,13bS)-11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-4-yl]ethanesulfonamide has a molecular weight of 420.96 g/mol, XLogP of 3.74, 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]ethanesulfonamide is sourced from PubChem (CID 46231771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).