N-[3-ethyl-1-[(6-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]pentan-2-yl]-N-hydroxyformamide

C20H32N2O4S — CID 16660451

IUPACN-[3-ethyl-1-[(6-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]pentan-2-yl]-N-hydroxyformamide
SMILESCCC(CC)C(CS(=O)(=O)N1CCc2cc(C(C)C)ccc2C1)N(O)C=O
InChIInChI=1S/C20H32N2O4S/c1-5-16(6-2)20(22(24)14-23)13-27(25,26)21-10-9-18-11-17(15(3)4)7-8-19(18)12-21/h7-8,11,14-16,20,24H,5-6,9-10,12-13H2,1-4H3
InChIKeyXFMJFABQTKZYQF-UHFFFAOYSA-N
MW396.55 g/mol
LogP3.15
Rot. Bonds9

About N-[3-ethyl-1-[(6-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]pentan-2-yl]-N-hydroxyformamide

N-[3-ethyl-1-[(6-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]pentan-2-yl]-N-hydroxyformamide (PubChem CID 16660451) has the molecular formula C20H32N2O4S and a molecular weight of 396.55 g/mol. Its IUPAC name is N-[3-ethyl-1-[(6-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]pentan-2-yl]-N-hydroxyformamide.

Molecular Properties

Compound NameN-[3-ethyl-1-[(6-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]pentan-2-yl]-N-hydroxyformamide
PubChem CID16660451
Molecular FormulaC20H32N2O4S
Molecular Weight396.55 g/mol
Exact Mass396.21
IUPAC NameN-[3-ethyl-1-[(6-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]pentan-2-yl]-N-hydroxyformamide
SMILESCCC(CC)C(CS(=O)(=O)N1CCc2cc(C(C)C)ccc2C1)N(O)C=O
InChIInChI=1S/C20H32N2O4S/c1-5-16(6-2)20(22(24)14-23)13-27(25,26)21-10-9-18-11-17(15(3)4)7-8-19(18)12-21/h7-8,11,14-16,20,24H,5-6,9-10,12-13H2,1-4H3
InChIKeyXFMJFABQTKZYQF-UHFFFAOYSA-N
XLogP3.15
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.55
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[3-ethyl-1-[(6-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]pentan-2-yl]-N-hydroxyformamide?
The IUPAC name of N-[3-ethyl-1-[(6-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]pentan-2-yl]-N-hydroxyformamide (CID 16660451) is N-[3-ethyl-1-[(6-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]pentan-2-yl]-N-hydroxyformamide.
What is the SMILES notation for N-[3-ethyl-1-[(6-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]pentan-2-yl]-N-hydroxyformamide?
The canonical SMILES for N-[3-ethyl-1-[(6-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]pentan-2-yl]-N-hydroxyformamide is CCC(CC)C(CS(=O)(=O)N1CCc2cc(C(C)C)ccc2C1)N(O)C=O.
What is the InChIKey of N-[3-ethyl-1-[(6-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]pentan-2-yl]-N-hydroxyformamide?
The InChIKey is XFMJFABQTKZYQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N2O4S/c1-5-16(6-2)20(22(24)14-23)13-27(25,26)21-10-9-18-11-17(15(3)4)7-8-19(18)12-21/h7-8,11,14-16,20,24H,5-6,9-10,12-13H2,1-4H3.
What are the key properties of N-[3-ethyl-1-[(6-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]pentan-2-yl]-N-hydroxyformamide?
N-[3-ethyl-1-[(6-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]pentan-2-yl]-N-hydroxyformamide has a molecular weight of 396.55 g/mol, XLogP of 3.15, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-ethyl-1-[(6-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]pentan-2-yl]-N-hydroxyformamide is sourced from PubChem (CID 16660451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).