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

C22H28N2O6S — CID 16659953

IUPACN-[1-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-4-phenylbutan-2-yl]-N-hydroxyformamide
SMILESCOc1cc2c(cc1OC)CN(S(=O)(=O)CC(CCc1ccccc1)N(O)C=O)CC2
InChIInChI=1S/C22H28N2O6S/c1-29-21-12-18-10-11-23(14-19(18)13-22(21)30-2)31(27,28)15-20(24(26)16-25)9-8-17-6-4-3-5-7-17/h3-7,12-13,16,20,26H,8-11,14-15H2,1-2H3
InChIKeyHJJCNHRDJSHQMJ-UHFFFAOYSA-N
MW448.54 g/mol
LogP2.24
Rot. Bonds10

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

N-[1-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-4-phenylbutan-2-yl]-N-hydroxyformamide (PubChem CID 16659953) has the molecular formula C22H28N2O6S and a molecular weight of 448.54 g/mol. Its IUPAC name is N-[1-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-4-phenylbutan-2-yl]-N-hydroxyformamide.

Molecular Properties

Compound NameN-[1-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-4-phenylbutan-2-yl]-N-hydroxyformamide
PubChem CID16659953
Molecular FormulaC22H28N2O6S
Molecular Weight448.54 g/mol
Exact Mass448.17
IUPAC NameN-[1-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-4-phenylbutan-2-yl]-N-hydroxyformamide
SMILESCOc1cc2c(cc1OC)CN(S(=O)(=O)CC(CCc1ccccc1)N(O)C=O)CC2
InChIInChI=1S/C22H28N2O6S/c1-29-21-12-18-10-11-23(14-19(18)13-22(21)30-2)31(27,28)15-20(24(26)16-25)9-8-17-6-4-3-5-7-17/h3-7,12-13,16,20,26H,8-11,14-15H2,1-2H3
InChIKeyHJJCNHRDJSHQMJ-UHFFFAOYSA-N
XLogP2.24
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.54
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-4-phenylbutan-2-yl]-N-hydroxyformamide?
The IUPAC name of N-[1-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-4-phenylbutan-2-yl]-N-hydroxyformamide (CID 16659953) is N-[1-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-4-phenylbutan-2-yl]-N-hydroxyformamide.
What is the SMILES notation for N-[1-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-4-phenylbutan-2-yl]-N-hydroxyformamide?
The canonical SMILES for N-[1-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-4-phenylbutan-2-yl]-N-hydroxyformamide is COc1cc2c(cc1OC)CN(S(=O)(=O)CC(CCc1ccccc1)N(O)C=O)CC2.
What is the InChIKey of N-[1-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-4-phenylbutan-2-yl]-N-hydroxyformamide?
The InChIKey is HJJCNHRDJSHQMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O6S/c1-29-21-12-18-10-11-23(14-19(18)13-22(21)30-2)31(27,28)15-20(24(26)16-25)9-8-17-6-4-3-5-7-17/h3-7,12-13,16,20,26H,8-11,14-15H2,1-2H3.
What are the key properties of N-[1-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-4-phenylbutan-2-yl]-N-hydroxyformamide?
N-[1-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-4-phenylbutan-2-yl]-N-hydroxyformamide has a molecular weight of 448.54 g/mol, XLogP of 2.24, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-4-phenylbutan-2-yl]-N-hydroxyformamide is sourced from PubChem (CID 16659953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).