2-[2-(3,4-dichlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]acetamide

C28H28Cl2N4O3S — CID 70695989

IUPAC2-[2-(3,4-dichlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]acetamide
SMILESO=C(CC1c2ccccc2CCN1S(=O)(=O)c1ccc(Cl)c(Cl)c1)NCCc1ccc(C2=NCCN2)cc1
InChIInChI=1S/C28H28Cl2N4O3S/c29-24-10-9-22(17-25(24)30)38(36,37)34-16-12-20-3-1-2-4-23(20)26(34)18-27(35)31-13-11-19-5-7-21(8-6-19)28-32-14-15-33-28/h1-10,17,26H,11-16,18H2,(H,31,35)(H,32,33)
InChIKeyMCKCMNMEXZQLEV-UHFFFAOYSA-N
MW571.53 g/mol
LogP4.38
Rot. Bonds8

About 2-[2-(3,4-dichlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]acetamide

2-[2-(3,4-dichlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]acetamide (PubChem CID 70695989) has the molecular formula C28H28Cl2N4O3S and a molecular weight of 571.53 g/mol. Its IUPAC name is 2-[2-(3,4-dichlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]acetamide.

Molecular Properties

Compound Name2-[2-(3,4-dichlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]acetamide
PubChem CID70695989
Molecular FormulaC28H28Cl2N4O3S
Molecular Weight571.53 g/mol
Exact Mass570.13
IUPAC Name2-[2-(3,4-dichlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]acetamide
SMILESO=C(CC1c2ccccc2CCN1S(=O)(=O)c1ccc(Cl)c(Cl)c1)NCCc1ccc(C2=NCCN2)cc1
InChIInChI=1S/C28H28Cl2N4O3S/c29-24-10-9-22(17-25(24)30)38(36,37)34-16-12-20-3-1-2-4-23(20)26(34)18-27(35)31-13-11-19-5-7-21(8-6-19)28-32-14-15-33-28/h1-10,17,26H,11-16,18H2,(H,31,35)(H,32,33)
InChIKeyMCKCMNMEXZQLEV-UHFFFAOYSA-N
XLogP4.38
TPSA90.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.53
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[2-(3,4-dichlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dichlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]acetamide?
The IUPAC name of 2-[2-(3,4-dichlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]acetamide (CID 70695989) is 2-[2-(3,4-dichlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]acetamide.
What is the SMILES notation for 2-[2-(3,4-dichlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]acetamide?
The canonical SMILES for 2-[2-(3,4-dichlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]acetamide is O=C(CC1c2ccccc2CCN1S(=O)(=O)c1ccc(Cl)c(Cl)c1)NCCc1ccc(C2=NCCN2)cc1.
What is the InChIKey of 2-[2-(3,4-dichlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]acetamide?
The InChIKey is MCKCMNMEXZQLEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28Cl2N4O3S/c29-24-10-9-22(17-25(24)30)38(36,37)34-16-12-20-3-1-2-4-23(20)26(34)18-27(35)31-13-11-19-5-7-21(8-6-19)28-32-14-15-33-28/h1-10,17,26H,11-16,18H2,(H,31,35)(H,32,33).
What are the key properties of 2-[2-(3,4-dichlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]acetamide?
2-[2-(3,4-dichlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]acetamide has a molecular weight of 571.53 g/mol, XLogP of 4.38, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dichlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]acetamide is sourced from PubChem (CID 70695989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).