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

C22H28Cl3N5O3S — CID 58508990

IUPACN-[1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-4-(2-chloroimidazol-1-yl)-1-oxobutan-2-yl]-2-amino-4,6-dichlorobenzenesulfonamide
SMILESNc1cc(Cl)cc(Cl)c1S(=O)(=O)NC(CCn1ccnc1Cl)C(=O)N1CC[C@@H]2CCCC[C@H]2C1
InChIInChI=1S/C22H28Cl3N5O3S/c23-16-11-17(24)20(18(26)12-16)34(32,33)28-19(6-9-29-10-7-27-22(29)25)21(31)30-8-5-14-3-1-2-4-15(14)13-30/h7,10-12,14-15,19,28H,1-6,8-9,13,26H2/t14-,15-,19?/m0/s1
InChIKeyDYWFSTRHCNZJFU-YIYRCGFGSA-N
MW548.92 g/mol
LogP4.20
Rot. Bonds7

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

N-[1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-4-(2-chloroimidazol-1-yl)-1-oxobutan-2-yl]-2-amino-4,6-dichlorobenzenesulfonamide (PubChem CID 58508990) has the molecular formula C22H28Cl3N5O3S and a molecular weight of 548.92 g/mol. Its IUPAC name is N-[1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-4-(2-chloroimidazol-1-yl)-1-oxobutan-2-yl]-2-amino-4,6-dichlorobenzenesulfonamide.

Molecular Properties

Compound NameN-[1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-4-(2-chloroimidazol-1-yl)-1-oxobutan-2-yl]-2-amino-4,6-dichlorobenzenesulfonamide
PubChem CID58508990
Molecular FormulaC22H28Cl3N5O3S
Molecular Weight548.92 g/mol
Exact Mass547.10
IUPAC NameN-[1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-4-(2-chloroimidazol-1-yl)-1-oxobutan-2-yl]-2-amino-4,6-dichlorobenzenesulfonamide
SMILESNc1cc(Cl)cc(Cl)c1S(=O)(=O)NC(CCn1ccnc1Cl)C(=O)N1CC[C@@H]2CCCC[C@H]2C1
InChIInChI=1S/C22H28Cl3N5O3S/c23-16-11-17(24)20(18(26)12-16)34(32,33)28-19(6-9-29-10-7-27-22(29)25)21(31)30-8-5-14-3-1-2-4-15(14)13-30/h7,10-12,14-15,19,28H,1-6,8-9,13,26H2/t14-,15-,19?/m0/s1
InChIKeyDYWFSTRHCNZJFU-YIYRCGFGSA-N
XLogP4.20
TPSA110.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.92
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-4-(2-chloroimidazol-1-yl)-1-oxobutan-2-yl]-2-amino-4,6-dichlorobenzenesulfonamide?
The IUPAC name of N-[1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-4-(2-chloroimidazol-1-yl)-1-oxobutan-2-yl]-2-amino-4,6-dichlorobenzenesulfonamide (CID 58508990) is N-[1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-4-(2-chloroimidazol-1-yl)-1-oxobutan-2-yl]-2-amino-4,6-dichlorobenzenesulfonamide.
What is the SMILES notation for N-[1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-4-(2-chloroimidazol-1-yl)-1-oxobutan-2-yl]-2-amino-4,6-dichlorobenzenesulfonamide?
The canonical SMILES for N-[1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-4-(2-chloroimidazol-1-yl)-1-oxobutan-2-yl]-2-amino-4,6-dichlorobenzenesulfonamide is Nc1cc(Cl)cc(Cl)c1S(=O)(=O)NC(CCn1ccnc1Cl)C(=O)N1CC[C@@H]2CCCC[C@H]2C1.
What is the InChIKey of N-[1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-4-(2-chloroimidazol-1-yl)-1-oxobutan-2-yl]-2-amino-4,6-dichlorobenzenesulfonamide?
The InChIKey is DYWFSTRHCNZJFU-YIYRCGFGSA-N. The full InChI is InChI=1S/C22H28Cl3N5O3S/c23-16-11-17(24)20(18(26)12-16)34(32,33)28-19(6-9-29-10-7-27-22(29)25)21(31)30-8-5-14-3-1-2-4-15(14)13-30/h7,10-12,14-15,19,28H,1-6,8-9,13,26H2/t14-,15-,19?/m0/s1.
What are the key properties of N-[1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-4-(2-chloroimidazol-1-yl)-1-oxobutan-2-yl]-2-amino-4,6-dichlorobenzenesulfonamide?
N-[1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-4-(2-chloroimidazol-1-yl)-1-oxobutan-2-yl]-2-amino-4,6-dichlorobenzenesulfonamide has a molecular weight of 548.92 g/mol, XLogP of 4.20, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-4-(2-chloroimidazol-1-yl)-1-oxobutan-2-yl]-2-amino-4,6-dichlorobenzenesulfonamide is sourced from PubChem (CID 58508990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).