ethyl N-[4-[[3-(hydroxycarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]carbamate

C19H21N3O6S — CID 23523911

IUPACethyl N-[4-[[3-(hydroxycarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]carbamate
SMILESCCOC(=O)Nc1ccc(S(=O)(=O)N2Cc3ccccc3CC2C(=O)NO)cc1
InChIInChI=1S/C19H21N3O6S/c1-2-28-19(24)20-15-7-9-16(10-8-15)29(26,27)22-12-14-6-4-3-5-13(14)11-17(22)18(23)21-25/h3-10,17,25H,2,11-12H2,1H3,(H,20,24)(H,21,23)
InChIKeyBLDIAFCHXVRHEP-UHFFFAOYSA-N
MW419.46 g/mol
LogP1.88
Rot. Bonds5

About ethyl N-[4-[[3-(hydroxycarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]carbamate

ethyl N-[4-[[3-(hydroxycarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]carbamate (PubChem CID 23523911) has the molecular formula C19H21N3O6S and a molecular weight of 419.46 g/mol. Its IUPAC name is ethyl N-[4-[[3-(hydroxycarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]carbamate.

Molecular Properties

Compound Nameethyl N-[4-[[3-(hydroxycarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]carbamate
PubChem CID23523911
Molecular FormulaC19H21N3O6S
Molecular Weight419.46 g/mol
Exact Mass419.12
IUPAC Nameethyl N-[4-[[3-(hydroxycarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]carbamate
SMILESCCOC(=O)Nc1ccc(S(=O)(=O)N2Cc3ccccc3CC2C(=O)NO)cc1
InChIInChI=1S/C19H21N3O6S/c1-2-28-19(24)20-15-7-9-16(10-8-15)29(26,27)22-12-14-6-4-3-5-13(14)11-17(22)18(23)21-25/h3-10,17,25H,2,11-12H2,1H3,(H,20,24)(H,21,23)
InChIKeyBLDIAFCHXVRHEP-UHFFFAOYSA-N
XLogP1.88
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(3,4-dihydroisoquinolin-2(1H)-ylsulfonyl)phenyl]acetamide
CID 749170
[4-((R)-3-Hydroxycarbamoyl-3,4-dihydro-1H-isoquinoline-2-sulfonyl)-phenyl]-carbamic acid benzyl ester
CID 10696122
[4-(3-Hydroxycarbamoyl-3,4-dihydro-1H-isoquinoline-2-sulfonyl)-phenyl]-carbamic acid benzyl ester
CID 23523905
[3-(3-Hydroxycarbamoyl-3,4-dihydro-1H-isoquinoline-2-sulfonyl)-phenyl]-carbamic acid ethyl ester
CID 23523910
2-(4-acetamidophenyl)sulfonyl-N-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 23523914
N-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]propanamide
CID 893536
N-(4-sulfamoylphenyl)-2-(2-1,2,3,4-tetrahydroisoquinolyl)acetamide
CID 2549763
2-ethylsulfonyl-N-(3-methylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 3964348
(3R)-2-(4-acetamidophenyl)sulfonyl-N-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 10548378
(3R)-N-hydroxy-2-(4-morpholin-4-ylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 10764429
[3-((R)-3-Hydroxycarbamoyl-3,4-dihydro-1H-isoquinoline-2-sulfonyl)-phenyl]-carbamic acid ethyl ester
CID 10764533
[4-((R)-3-Hydroxycarbamoyl-3,4-dihydro-1H-isoquinoline-2-sulfonyl)-phenyl]-carbamic acid ethyl ester
CID 10764534

Frequently Asked Questions

What is the IUPAC name of ethyl N-[4-[[3-(hydroxycarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]carbamate?
The IUPAC name of ethyl N-[4-[[3-(hydroxycarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]carbamate (CID 23523911) is ethyl N-[4-[[3-(hydroxycarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]carbamate.
What is the SMILES notation for ethyl N-[4-[[3-(hydroxycarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]carbamate?
The canonical SMILES for ethyl N-[4-[[3-(hydroxycarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]carbamate is CCOC(=O)Nc1ccc(S(=O)(=O)N2Cc3ccccc3CC2C(=O)NO)cc1.
What is the InChIKey of ethyl N-[4-[[3-(hydroxycarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]carbamate?
The InChIKey is BLDIAFCHXVRHEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O6S/c1-2-28-19(24)20-15-7-9-16(10-8-15)29(26,27)22-12-14-6-4-3-5-13(14)11-17(22)18(23)21-25/h3-10,17,25H,2,11-12H2,1H3,(H,20,24)(H,21,23).
What are the key properties of ethyl N-[4-[[3-(hydroxycarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]carbamate?
ethyl N-[4-[[3-(hydroxycarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]carbamate has a molecular weight of 419.46 g/mol, XLogP of 1.88, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[4-[[3-(hydroxycarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]carbamate is sourced from PubChem (CID 23523911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).