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

C22H28Cl3N5O3S — CID 89143070

IUPACN-[1-[(8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-4-(2-chloroimidazol-1-yl)-1-oxobutan-2-yl]-4-amino-3,5-dichlorobenzenesulfonamide
SMILESNc1c(Cl)cc(S(=O)(=O)NC(CCn2ccnc2Cl)C(=O)N2CCC3CCCC[C@@H]3C2)cc1Cl
InChIInChI=1S/C22H28Cl3N5O3S/c23-17-11-16(12-18(24)20(17)26)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?/m1/s1
InChIKeyVVLUFWALZYJWOX-XAUUPUKJSA-N
MW548.92 g/mol
LogP4.20
Rot. Bonds7

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

N-[1-[(8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-4-(2-chloroimidazol-1-yl)-1-oxobutan-2-yl]-4-amino-3,5-dichlorobenzenesulfonamide (PubChem CID 89143070) has the molecular formula C22H28Cl3N5O3S and a molecular weight of 548.92 g/mol. Its IUPAC name is N-[1-[(8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-4-(2-chloroimidazol-1-yl)-1-oxobutan-2-yl]-4-amino-3,5-dichlorobenzenesulfonamide.

Molecular Properties

Compound NameN-[1-[(8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-4-(2-chloroimidazol-1-yl)-1-oxobutan-2-yl]-4-amino-3,5-dichlorobenzenesulfonamide
PubChem CID89143070
Molecular FormulaC22H28Cl3N5O3S
Molecular Weight548.92 g/mol
Exact Mass547.10
IUPAC NameN-[1-[(8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-4-(2-chloroimidazol-1-yl)-1-oxobutan-2-yl]-4-amino-3,5-dichlorobenzenesulfonamide
SMILESNc1c(Cl)cc(S(=O)(=O)NC(CCn2ccnc2Cl)C(=O)N2CCC3CCCC[C@@H]3C2)cc1Cl
InChIInChI=1S/C22H28Cl3N5O3S/c23-17-11-16(12-18(24)20(17)26)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?/m1/s1
InChIKeyVVLUFWALZYJWOX-XAUUPUKJSA-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-[(8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-4-(2-chloroimidazol-1-yl)-1-oxobutan-2-yl]-4-amino-3,5-dichlorobenzenesulfonamide?
The IUPAC name of N-[1-[(8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-4-(2-chloroimidazol-1-yl)-1-oxobutan-2-yl]-4-amino-3,5-dichlorobenzenesulfonamide (CID 89143070) is N-[1-[(8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-4-(2-chloroimidazol-1-yl)-1-oxobutan-2-yl]-4-amino-3,5-dichlorobenzenesulfonamide.
What is the SMILES notation for N-[1-[(8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-4-(2-chloroimidazol-1-yl)-1-oxobutan-2-yl]-4-amino-3,5-dichlorobenzenesulfonamide?
The canonical SMILES for N-[1-[(8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-4-(2-chloroimidazol-1-yl)-1-oxobutan-2-yl]-4-amino-3,5-dichlorobenzenesulfonamide is Nc1c(Cl)cc(S(=O)(=O)NC(CCn2ccnc2Cl)C(=O)N2CCC3CCCC[C@@H]3C2)cc1Cl.
What is the InChIKey of N-[1-[(8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-4-(2-chloroimidazol-1-yl)-1-oxobutan-2-yl]-4-amino-3,5-dichlorobenzenesulfonamide?
The InChIKey is VVLUFWALZYJWOX-XAUUPUKJSA-N. The full InChI is InChI=1S/C22H28Cl3N5O3S/c23-17-11-16(12-18(24)20(17)26)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?/m1/s1.
What are the key properties of N-[1-[(8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-4-(2-chloroimidazol-1-yl)-1-oxobutan-2-yl]-4-amino-3,5-dichlorobenzenesulfonamide?
N-[1-[(8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-4-(2-chloroimidazol-1-yl)-1-oxobutan-2-yl]-4-amino-3,5-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-[(8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-4-(2-chloroimidazol-1-yl)-1-oxobutan-2-yl]-4-amino-3,5-dichlorobenzenesulfonamide is sourced from PubChem (CID 89143070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).