N-[(2S)-1-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-4,4-dihydroxybutan-2-yl]-N-hydroxyformamide

C16H24N2O8S — CID 87408223

IUPACN-[(2S)-1-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-4,4-dihydroxybutan-2-yl]-N-hydroxyformamide
SMILESCOc1cc2c(cc1OC)CN(S(=O)(=O)C[C@H](CC(O)O)N(O)C=O)CC2
InChIInChI=1S/C16H24N2O8S/c1-25-14-5-11-3-4-17(8-12(11)6-15(14)26-2)27(23,24)9-13(7-16(20)21)18(22)10-19/h5-6,10,13,16,20-22H,3-4,7-9H2,1-2H3/t13-/m0/s1
InChIKeyYOPVCJAUAMMFSD-ZDUSSCGKSA-N
MW404.44 g/mol
LogP-0.69
Rot. Bonds9

About N-[(2S)-1-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-4,4-dihydroxybutan-2-yl]-N-hydroxyformamide

N-[(2S)-1-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-4,4-dihydroxybutan-2-yl]-N-hydroxyformamide (PubChem CID 87408223) has the molecular formula C16H24N2O8S and a molecular weight of 404.44 g/mol. Its IUPAC name is N-[(2S)-1-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-4,4-dihydroxybutan-2-yl]-N-hydroxyformamide.

Molecular Properties

Compound NameN-[(2S)-1-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-4,4-dihydroxybutan-2-yl]-N-hydroxyformamide
PubChem CID87408223
Molecular FormulaC16H24N2O8S
Molecular Weight404.44 g/mol
Exact Mass404.13
IUPAC NameN-[(2S)-1-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-4,4-dihydroxybutan-2-yl]-N-hydroxyformamide
SMILESCOc1cc2c(cc1OC)CN(S(=O)(=O)C[C@H](CC(O)O)N(O)C=O)CC2
InChIInChI=1S/C16H24N2O8S/c1-25-14-5-11-3-4-17(8-12(11)6-15(14)26-2)27(23,24)9-13(7-16(20)21)18(22)10-19/h5-6,10,13,16,20-22H,3-4,7-9H2,1-2H3/t13-/m0/s1
InChIKeyYOPVCJAUAMMFSD-ZDUSSCGKSA-N
XLogP-0.69
TPSA136.84 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.44
LogP ≤ 5-0.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[(2S)-1-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-4,4-dihydroxybutan-2-yl]-N-hydroxyformamide 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-[1-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-4-phenylbutan-2-yl]-N-hydroxyformamide
CID 16659953
2-(chloromethylsulfonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 55246587
N-[3-ethyl-1-[(6-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]pentan-2-yl]-N-hydroxyformamide
CID 16660451
N-[4-(furan-2-yl)-1-[(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]but-3-en-2-yl]-N-hydroxyformamide
CID 76644382
N-[2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]ethyl]-2-methoxyacetamide
CID 16827039
N-[2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]ethyl]cyclopropanecarboxamide
CID 16827031
N-[2-[(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-1-cyclopropylethyl]-N-hydroxyformamide
CID 16661250
2-(4-iodophenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 3750645
2-amino-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one
CID 43649394
N-[2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]ethyl]-4-(dimethylsulfamoyl)benzamide
CID 16827091
N-[2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]ethyl]-3-phenylprop-2-enamide
CID 71962180
2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 14660144

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-4,4-dihydroxybutan-2-yl]-N-hydroxyformamide?
The IUPAC name of N-[(2S)-1-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-4,4-dihydroxybutan-2-yl]-N-hydroxyformamide (CID 87408223) is N-[(2S)-1-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-4,4-dihydroxybutan-2-yl]-N-hydroxyformamide.
What is the SMILES notation for N-[(2S)-1-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-4,4-dihydroxybutan-2-yl]-N-hydroxyformamide?
The canonical SMILES for N-[(2S)-1-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-4,4-dihydroxybutan-2-yl]-N-hydroxyformamide is COc1cc2c(cc1OC)CN(S(=O)(=O)C[C@H](CC(O)O)N(O)C=O)CC2.
What is the InChIKey of N-[(2S)-1-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-4,4-dihydroxybutan-2-yl]-N-hydroxyformamide?
The InChIKey is YOPVCJAUAMMFSD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H24N2O8S/c1-25-14-5-11-3-4-17(8-12(11)6-15(14)26-2)27(23,24)9-13(7-16(20)21)18(22)10-19/h5-6,10,13,16,20-22H,3-4,7-9H2,1-2H3/t13-/m0/s1.
What are the key properties of N-[(2S)-1-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-4,4-dihydroxybutan-2-yl]-N-hydroxyformamide?
N-[(2S)-1-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-4,4-dihydroxybutan-2-yl]-N-hydroxyformamide has a molecular weight of 404.44 g/mol, XLogP of -0.69, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-4,4-dihydroxybutan-2-yl]-N-hydroxyformamide is sourced from PubChem (CID 87408223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).