N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1-methylsulfonylpiperidine-4-carboxamide

C23H27Cl2N3O3S — CID 20806516

IUPACN-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1-methylsulfonylpiperidine-4-carboxamide
SMILESCN1Cc2c(Cl)cc(Cl)cc2C(c2ccc(NC(=O)C3CCN(S(C)(=O)=O)CC3)cc2)C1
InChIInChI=1S/C23H27Cl2N3O3S/c1-27-13-20(19-11-17(24)12-22(25)21(19)14-27)15-3-5-18(6-4-15)26-23(29)16-7-9-28(10-8-16)32(2,30)31/h3-6,11-12,16,20H,7-10,13-14H2,1-2H3,(H,26,29)
InChIKeyWSBDGRSGRDDLAL-UHFFFAOYSA-N
MW496.46 g/mol
LogP4.18
Rot. Bonds4

About N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1-methylsulfonylpiperidine-4-carboxamide

N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1-methylsulfonylpiperidine-4-carboxamide (PubChem CID 20806516) has the molecular formula C23H27Cl2N3O3S and a molecular weight of 496.46 g/mol. Its IUPAC name is N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1-methylsulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1-methylsulfonylpiperidine-4-carboxamide
PubChem CID20806516
Molecular FormulaC23H27Cl2N3O3S
Molecular Weight496.46 g/mol
Exact Mass495.12
IUPAC NameN-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1-methylsulfonylpiperidine-4-carboxamide
SMILESCN1Cc2c(Cl)cc(Cl)cc2C(c2ccc(NC(=O)C3CCN(S(C)(=O)=O)CC3)cc2)C1
InChIInChI=1S/C23H27Cl2N3O3S/c1-27-13-20(19-11-17(24)12-22(25)21(19)14-27)15-3-5-18(6-4-15)26-23(29)16-7-9-28(10-8-16)32(2,30)31/h3-6,11-12,16,20H,7-10,13-14H2,1-2H3,(H,26,29)
InChIKeyWSBDGRSGRDDLAL-UHFFFAOYSA-N
XLogP4.18
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.46
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1-methylsulfonylpiperidine-4-carboxamide with MolForge

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

Launch Full Analysis

Related Compounds

N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2-dimethylpropanamide
CID 10178516
N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2-(methylamino)acetamide
CID 10215836
2-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1-methylsulfonylpiperidine-4-carboxamide
CID 158176329
N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]ethanesulfonamide;iodomethane
CID 158219395
2-[[4-(6,8-dichloro-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]butanedioic acid
CID 135207539
4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-N-(dimethylaminosulfamoyl)aniline
CID 68886429
N-(4-carbamoylphenyl)-1-methylsulfonylpiperidine-4-carboxamide
CID 1081285
3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)benzoic acid
CID 22386852
3-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]propane-1-sulfonic acid
CID 89051623
6,8-dichloro-2-methyl-4-phenyl-3,4-dihydro-1H-isoquinoline;dihydrochloride
CID 172804184
1-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]cyclopropane-1-carboxamide
CID 159674949
4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-N-propylbenzenesulfonamide
CID 91279747

Frequently Asked Questions

What is the IUPAC name of N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1-methylsulfonylpiperidine-4-carboxamide?
The IUPAC name of N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1-methylsulfonylpiperidine-4-carboxamide (CID 20806516) is N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1-methylsulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1-methylsulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1-methylsulfonylpiperidine-4-carboxamide is CN1Cc2c(Cl)cc(Cl)cc2C(c2ccc(NC(=O)C3CCN(S(C)(=O)=O)CC3)cc2)C1.
What is the InChIKey of N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1-methylsulfonylpiperidine-4-carboxamide?
The InChIKey is WSBDGRSGRDDLAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27Cl2N3O3S/c1-27-13-20(19-11-17(24)12-22(25)21(19)14-27)15-3-5-18(6-4-15)26-23(29)16-7-9-28(10-8-16)32(2,30)31/h3-6,11-12,16,20H,7-10,13-14H2,1-2H3,(H,26,29).
What are the key properties of N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1-methylsulfonylpiperidine-4-carboxamide?
N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1-methylsulfonylpiperidine-4-carboxamide has a molecular weight of 496.46 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1-methylsulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 20806516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).