N-[1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-4-(2-chloroimidazol-1-yl)-1-oxobutan-2-yl]-2,4,6-trichlorobenzenesulfonamide

C22H26Cl4N4O3S — CID 58509140

IUPACN-[1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-4-(2-chloroimidazol-1-yl)-1-oxobutan-2-yl]-2,4,6-trichlorobenzenesulfonamide
SMILESO=C(C(CCn1ccnc1Cl)NS(=O)(=O)c1c(Cl)cc(Cl)cc1Cl)N1CC[C@@H]2CCCC[C@@H]2C1
InChIInChI=1S/C22H26Cl4N4O3S/c23-16-11-17(24)20(18(25)12-16)34(32,33)28-19(6-9-29-10-7-27-22(29)26)21(31)30-8-5-14-3-1-2-4-15(14)13-30/h7,10-12,14-15,19,28H,1-6,8-9,13H2/t14-,15+,19?/m0/s1
InChIKeyLOUJGFKSMODTMV-FPHLKLNRSA-N
MW568.35 g/mol
LogP5.27
Rot. Bonds7

About N-[1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-4-(2-chloroimidazol-1-yl)-1-oxobutan-2-yl]-2,4,6-trichlorobenzenesulfonamide

N-[1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-4-(2-chloroimidazol-1-yl)-1-oxobutan-2-yl]-2,4,6-trichlorobenzenesulfonamide (PubChem CID 58509140) has the molecular formula C22H26Cl4N4O3S and a molecular weight of 568.35 g/mol. Its IUPAC name is N-[1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-4-(2-chloroimidazol-1-yl)-1-oxobutan-2-yl]-2,4,6-trichlorobenzenesulfonamide.

Molecular Properties

Compound NameN-[1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-4-(2-chloroimidazol-1-yl)-1-oxobutan-2-yl]-2,4,6-trichlorobenzenesulfonamide
PubChem CID58509140
Molecular FormulaC22H26Cl4N4O3S
Molecular Weight568.35 g/mol
Exact Mass566.05
IUPAC NameN-[1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-4-(2-chloroimidazol-1-yl)-1-oxobutan-2-yl]-2,4,6-trichlorobenzenesulfonamide
SMILESO=C(C(CCn1ccnc1Cl)NS(=O)(=O)c1c(Cl)cc(Cl)cc1Cl)N1CC[C@@H]2CCCC[C@@H]2C1
InChIInChI=1S/C22H26Cl4N4O3S/c23-16-11-17(24)20(18(25)12-16)34(32,33)28-19(6-9-29-10-7-27-22(29)26)21(31)30-8-5-14-3-1-2-4-15(14)13-30/h7,10-12,14-15,19,28H,1-6,8-9,13H2/t14-,15+,19?/m0/s1
InChIKeyLOUJGFKSMODTMV-FPHLKLNRSA-N
XLogP5.27
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.35
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-4-(2-chloroimidazol-1-yl)-1-oxobutan-2-yl]-2,4,6-trichlorobenzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-4-(2-chloroimidazol-1-yl)-1-oxobutan-2-yl]-2,4,6-trichlorobenzenesulfonamide?
The IUPAC name of N-[1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-4-(2-chloroimidazol-1-yl)-1-oxobutan-2-yl]-2,4,6-trichlorobenzenesulfonamide (CID 58509140) is N-[1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-4-(2-chloroimidazol-1-yl)-1-oxobutan-2-yl]-2,4,6-trichlorobenzenesulfonamide.
What is the SMILES notation for N-[1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-4-(2-chloroimidazol-1-yl)-1-oxobutan-2-yl]-2,4,6-trichlorobenzenesulfonamide?
The canonical SMILES for N-[1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-4-(2-chloroimidazol-1-yl)-1-oxobutan-2-yl]-2,4,6-trichlorobenzenesulfonamide is O=C(C(CCn1ccnc1Cl)NS(=O)(=O)c1c(Cl)cc(Cl)cc1Cl)N1CC[C@@H]2CCCC[C@@H]2C1.
What is the InChIKey of N-[1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-4-(2-chloroimidazol-1-yl)-1-oxobutan-2-yl]-2,4,6-trichlorobenzenesulfonamide?
The InChIKey is LOUJGFKSMODTMV-FPHLKLNRSA-N. The full InChI is InChI=1S/C22H26Cl4N4O3S/c23-16-11-17(24)20(18(25)12-16)34(32,33)28-19(6-9-29-10-7-27-22(29)26)21(31)30-8-5-14-3-1-2-4-15(14)13-30/h7,10-12,14-15,19,28H,1-6,8-9,13H2/t14-,15+,19?/m0/s1.
What are the key properties of N-[1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-4-(2-chloroimidazol-1-yl)-1-oxobutan-2-yl]-2,4,6-trichlorobenzenesulfonamide?
N-[1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-4-(2-chloroimidazol-1-yl)-1-oxobutan-2-yl]-2,4,6-trichlorobenzenesulfonamide has a molecular weight of 568.35 g/mol, XLogP of 5.27, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-4-(2-chloroimidazol-1-yl)-1-oxobutan-2-yl]-2,4,6-trichlorobenzenesulfonamide is sourced from PubChem (CID 58509140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).