N-[2-benzyl-5-[(E)-dimethylaminomethylideneamino]sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-2-(2-chlorophenyl)acetamide

C27H29ClN4O3S — CID 156572155

IUPACN-[2-benzyl-5-[(E)-dimethylaminomethylideneamino]sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-2-(2-chlorophenyl)acetamide
SMILESCN(C)/C=N/S(=O)(=O)c1cc(NC(=O)Cc2ccccc2Cl)cc2c1CCN(Cc1ccccc1)C2
InChIInChI=1S/C27H29ClN4O3S/c1-31(2)19-29-36(34,35)26-16-23(30-27(33)15-21-10-6-7-11-25(21)28)14-22-18-32(13-12-24(22)26)17-20-8-4-3-5-9-20/h3-11,14,16,19H,12-13,15,17-18H2,1-2H3,(H,30,33)/b29-19+
InChIKeyZVRVDONQEQQWIQ-VUTHCHCSSA-N
MW525.07 g/mol
LogP4.36
Rot. Bonds8

About N-[2-benzyl-5-[(E)-dimethylaminomethylideneamino]sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-2-(2-chlorophenyl)acetamide

N-[2-benzyl-5-[(E)-dimethylaminomethylideneamino]sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-2-(2-chlorophenyl)acetamide (PubChem CID 156572155) has the molecular formula C27H29ClN4O3S and a molecular weight of 525.07 g/mol. Its IUPAC name is N-[2-benzyl-5-[(E)-dimethylaminomethylideneamino]sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-2-(2-chlorophenyl)acetamide.

Molecular Properties

Compound NameN-[2-benzyl-5-[(E)-dimethylaminomethylideneamino]sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-2-(2-chlorophenyl)acetamide
PubChem CID156572155
Molecular FormulaC27H29ClN4O3S
Molecular Weight525.07 g/mol
Exact Mass524.16
IUPAC NameN-[2-benzyl-5-[(E)-dimethylaminomethylideneamino]sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-2-(2-chlorophenyl)acetamide
SMILESCN(C)/C=N/S(=O)(=O)c1cc(NC(=O)Cc2ccccc2Cl)cc2c1CCN(Cc1ccccc1)C2
InChIInChI=1S/C27H29ClN4O3S/c1-31(2)19-29-36(34,35)26-16-23(30-27(33)15-21-10-6-7-11-25(21)28)14-22-18-32(13-12-24(22)26)17-20-8-4-3-5-9-20/h3-11,14,16,19H,12-13,15,17-18H2,1-2H3,(H,30,33)/b29-19+
InChIKeyZVRVDONQEQQWIQ-VUTHCHCSSA-N
XLogP4.36
TPSA82.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.07
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

potassium;N-[4-bromo-3-(dimethylaminomethylideneamino)sulfonylphenyl]-2-(2-chlorophenyl)acetamide;hydride;hydrochloride
CID 175573050
N-[5-aminosulfanyl-2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-(2-chlorophenyl)acetamide
CID 156572452
2-(2-chlorophenyl)-N-(2-phenyl-5-sulfinamoyl-3,4-dihydro-1H-isoquinolin-7-yl)acetamide
CID 167215579
2-(2-chlorophenyl)-N-[4-methyl-3-(methylsulfamoyl)phenyl]acetamide
CID 9107371
2-benzyl-5,7-dichloro-3,4-dihydro-1H-isoquinoline
CID 90487760
2-(2-chlorophenyl)-N-[4-(morpholin-4-ylmethyl)phenyl]acetamide
CID 86978792
2-(2-chlorophenyl)-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]acetamide
CID 24535268
2-(2-chlorophenyl)-N-[4-[(Z)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]acetamide
CID 134058131
N-[4-[(2-chlorophenyl)methylamino]phenyl]-2-phenylacetamide
CID 112982542
2-(4-benzylpiperazin-1-yl)-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)acetamide
CID 46489195
N-(4-amino-3,5-dichlorophenyl)-2-(2-chlorophenyl)acetamide
CID 46665625
2-(2-chlorophenyl)-N-(1-methoxy-5-sulfamoylisoquinolin-7-yl)acetamide
CID 156572293

Frequently Asked Questions

What is the IUPAC name of N-[2-benzyl-5-[(E)-dimethylaminomethylideneamino]sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-2-(2-chlorophenyl)acetamide?
The IUPAC name of N-[2-benzyl-5-[(E)-dimethylaminomethylideneamino]sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-2-(2-chlorophenyl)acetamide (CID 156572155) is N-[2-benzyl-5-[(E)-dimethylaminomethylideneamino]sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-2-(2-chlorophenyl)acetamide.
What is the SMILES notation for N-[2-benzyl-5-[(E)-dimethylaminomethylideneamino]sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-2-(2-chlorophenyl)acetamide?
The canonical SMILES for N-[2-benzyl-5-[(E)-dimethylaminomethylideneamino]sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-2-(2-chlorophenyl)acetamide is CN(C)/C=N/S(=O)(=O)c1cc(NC(=O)Cc2ccccc2Cl)cc2c1CCN(Cc1ccccc1)C2.
What is the InChIKey of N-[2-benzyl-5-[(E)-dimethylaminomethylideneamino]sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-2-(2-chlorophenyl)acetamide?
The InChIKey is ZVRVDONQEQQWIQ-VUTHCHCSSA-N. The full InChI is InChI=1S/C27H29ClN4O3S/c1-31(2)19-29-36(34,35)26-16-23(30-27(33)15-21-10-6-7-11-25(21)28)14-22-18-32(13-12-24(22)26)17-20-8-4-3-5-9-20/h3-11,14,16,19H,12-13,15,17-18H2,1-2H3,(H,30,33)/b29-19+.
What are the key properties of N-[2-benzyl-5-[(E)-dimethylaminomethylideneamino]sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-2-(2-chlorophenyl)acetamide?
N-[2-benzyl-5-[(E)-dimethylaminomethylideneamino]sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-2-(2-chlorophenyl)acetamide has a molecular weight of 525.07 g/mol, XLogP of 4.36, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-benzyl-5-[(E)-dimethylaminomethylideneamino]sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-2-(2-chlorophenyl)acetamide is sourced from PubChem (CID 156572155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).