[3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-isoquinolin-7-ylsulfamic acid

C18H15N3O5S — CID 166063359

IUPAC[3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-isoquinolin-7-ylsulfamic acid
SMILESO=C(/C=C/c1cccc(N(c2ccc3ccncc3c2)S(=O)(=O)O)c1)NO
InChIInChI=1S/C18H15N3O5S/c22-18(20-23)7-4-13-2-1-3-16(10-13)21(27(24,25)26)17-6-5-14-8-9-19-12-15(14)11-17/h1-12,23H,(H,20,22)(H,24,25,26)/b7-4+
InChIKeyVIZCKXQEXSRLIE-QPJJXVBHSA-N
MW385.40 g/mol
LogP2.69
Rot. Bonds5

About [3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-isoquinolin-7-ylsulfamic acid

[3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-isoquinolin-7-ylsulfamic acid (PubChem CID 166063359) has the molecular formula C18H15N3O5S and a molecular weight of 385.40 g/mol. Its IUPAC name is [3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-isoquinolin-7-ylsulfamic acid.

Molecular Properties

Compound Name[3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-isoquinolin-7-ylsulfamic acid
PubChem CID166063359
Molecular FormulaC18H15N3O5S
Molecular Weight385.40 g/mol
Exact Mass385.07
IUPAC Name[3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-isoquinolin-7-ylsulfamic acid
SMILESO=C(/C=C/c1cccc(N(c2ccc3ccncc3c2)S(=O)(=O)O)c1)NO
InChIInChI=1S/C18H15N3O5S/c22-18(20-23)7-4-13-2-1-3-16(10-13)21(27(24,25)26)17-6-5-14-8-9-19-12-15(14)11-17/h1-12,23H,(H,20,22)(H,24,25,26)/b7-4+
InChIKeyVIZCKXQEXSRLIE-QPJJXVBHSA-N
XLogP2.69
TPSA119.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.40
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(E)-N-hydroxy-3-(3-isoquinolin-8-ylsulfanylphenyl)prop-2-enamide
CID 175473659
N-hydroxy-3-pyridin-4-ylprop-2-enamide
CID 3623362
N-hydroxy-3-naphthalen-2-ylprop-2-enamide
CID 54114861
3-[3-[bromo(phenyl)sulfamoyl]phenyl]-N-hydroxyprop-2-enamide
CID 91552459
3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-pyridin-3-ylbenzamide
CID 23557297
3-[3-[fluoro-(4-fluorophenyl)sulfamoyl]phenyl]-N-hydroxyprop-2-enamide
CID 173039541
N-hydroxy-3-quinolin-6-ylprop-2-enamide
CID 85112903
(E)-3-[3-[cyclohexa-1,5-dien-1-yl(phenyl)sulfamoyl]phenyl]-N-hydroxyprop-2-enamide
CID 88950309
3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[(E)-pyridin-3-ylmethylideneamino]benzamide
CID 88862096
(E)-3-isoquinolin-6-ylprop-2-enoic acid
CID 82580093
(E)-N-hydroxy-3-[4-(quinolin-8-ylsulfonylamino)phenyl]prop-2-enamide
CID 11003161
(E)-3-[4-(dimethylamino)phenyl]-N-hydroxyprop-2-enamide
CID 11956153

Frequently Asked Questions

What is the IUPAC name of [3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-isoquinolin-7-ylsulfamic acid?
The IUPAC name of [3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-isoquinolin-7-ylsulfamic acid (CID 166063359) is [3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-isoquinolin-7-ylsulfamic acid.
What is the SMILES notation for [3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-isoquinolin-7-ylsulfamic acid?
The canonical SMILES for [3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-isoquinolin-7-ylsulfamic acid is O=C(/C=C/c1cccc(N(c2ccc3ccncc3c2)S(=O)(=O)O)c1)NO.
What is the InChIKey of [3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-isoquinolin-7-ylsulfamic acid?
The InChIKey is VIZCKXQEXSRLIE-QPJJXVBHSA-N. The full InChI is InChI=1S/C18H15N3O5S/c22-18(20-23)7-4-13-2-1-3-16(10-13)21(27(24,25)26)17-6-5-14-8-9-19-12-15(14)11-17/h1-12,23H,(H,20,22)(H,24,25,26)/b7-4+.
What are the key properties of [3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-isoquinolin-7-ylsulfamic acid?
[3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-isoquinolin-7-ylsulfamic acid has a molecular weight of 385.40 g/mol, XLogP of 2.69, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-isoquinolin-7-ylsulfamic acid is sourced from PubChem (CID 166063359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).