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

C20H23ClN2O3S — CID 46231770

IUPACN-[(6aS,13bS)-11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-4-yl]methanesulfonamide
SMILESCN1CCc2cc(Cl)c(O)cc2[C@H]2c3cccc(NS(C)(=O)=O)c3CC[C@@H]21
InChIInChI=1S/C20H23ClN2O3S/c1-23-9-8-12-10-16(21)19(24)11-15(12)20-14-4-3-5-17(22-27(2,25)26)13(14)6-7-18(20)23/h3-5,10-11,18,20,22,24H,6-9H2,1-2H3/t18-,20+/m0/s1
InChIKeyZAGHVNSWDNQPSI-AZUAARDMSA-N
MW406.94 g/mol
LogP3.35
Rot. Bonds2

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

N-[(6aS,13bS)-11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-4-yl]methanesulfonamide (PubChem CID 46231770) has the molecular formula C20H23ClN2O3S and a molecular weight of 406.94 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]methanesulfonamide.

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]methanesulfonamide
PubChem CID46231770
Molecular FormulaC20H23ClN2O3S
Molecular Weight406.94 g/mol
Exact Mass406.11
IUPAC NameN-[(6aS,13bS)-11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-4-yl]methanesulfonamide
SMILESCN1CCc2cc(Cl)c(O)cc2[C@H]2c3cccc(NS(C)(=O)=O)c3CC[C@@H]21
InChIInChI=1S/C20H23ClN2O3S/c1-23-9-8-12-10-16(21)19(24)11-15(12)20-14-4-3-5-17(22-27(2,25)26)13(14)6-7-18(20)23/h3-5,10-11,18,20,22,24H,6-9H2,1-2H3/t18-,20+/m0/s1
InChIKeyZAGHVNSWDNQPSI-AZUAARDMSA-N
XLogP3.35
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.94
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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]methanesulfonamide?
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]methanesulfonamide (CID 46231770) is N-[(6aS,13bS)-11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-4-yl]methanesulfonamide.
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]methanesulfonamide?
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]methanesulfonamide is CN1CCc2cc(Cl)c(O)cc2[C@H]2c3cccc(NS(C)(=O)=O)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]methanesulfonamide?
The InChIKey is ZAGHVNSWDNQPSI-AZUAARDMSA-N. The full InChI is InChI=1S/C20H23ClN2O3S/c1-23-9-8-12-10-16(21)19(24)11-15(12)20-14-4-3-5-17(22-27(2,25)26)13(14)6-7-18(20)23/h3-5,10-11,18,20,22,24H,6-9H2,1-2H3/t18-,20+/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]methanesulfonamide?
N-[(6aS,13bS)-11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-4-yl]methanesulfonamide has a molecular weight of 406.94 g/mol, XLogP of 3.35, 2 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]methanesulfonamide is sourced from PubChem (CID 46231770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).