2-(4-acetamidophenyl)sulfonyl-N-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxamide

C18H19N3O5S — CID 23523914

IUPAC2-(4-acetamidophenyl)sulfonyl-N-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)N2Cc3ccccc3CC2C(=O)NO)cc1
InChIInChI=1S/C18H19N3O5S/c1-12(22)19-15-6-8-16(9-7-15)27(25,26)21-11-14-5-3-2-4-13(14)10-17(21)18(23)20-24/h2-9,17,24H,10-11H2,1H3,(H,19,22)(H,20,23)
InChIKeyCAXAOIUOYPZXNV-UHFFFAOYSA-N
MW389.43 g/mol
LogP1.27
Rot. Bonds4

About 2-(4-acetamidophenyl)sulfonyl-N-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxamide

2-(4-acetamidophenyl)sulfonyl-N-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 23523914) has the molecular formula C18H19N3O5S and a molecular weight of 389.43 g/mol. Its IUPAC name is 2-(4-acetamidophenyl)sulfonyl-N-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name2-(4-acetamidophenyl)sulfonyl-N-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID23523914
Molecular FormulaC18H19N3O5S
Molecular Weight389.43 g/mol
Exact Mass389.10
IUPAC Name2-(4-acetamidophenyl)sulfonyl-N-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)N2Cc3ccccc3CC2C(=O)NO)cc1
InChIInChI=1S/C18H19N3O5S/c1-12(22)19-15-6-8-16(9-7-15)27(25,26)21-11-14-5-3-2-4-13(14)10-17(21)18(23)20-24/h2-9,17,24H,10-11H2,1H3,(H,19,22)(H,20,23)
InChIKeyCAXAOIUOYPZXNV-UHFFFAOYSA-N
XLogP1.27
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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,N-diethyl-6-oxo-5,6-dihydrophenanthridine-2-sulfonamide
CID 6324455
N-[4-(3,4-dihydro-1(2H)-quinolinylsulfonyl)phenyl]acetamide
CID 720097
6-(4-propylpiperazin-1-yl)sulfonyl-3,4-dihydro-1H-quinolin-2-one
CID 8518042
N-[4-(3,4-dihydroisoquinolin-2(1H)-ylsulfonyl)phenyl]acetamide
CID 749170
N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-2-phenylacetamide
CID 1071416
N-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonylphenyl]acetamide
CID 1147635
N-[4-[[3-(4-methylpiperazin-1-yl)-1,4-dioxonaphthalen-2-yl]sulfamoyl]phenyl]acetamide
CID 3249350
N-[2-(dipropylamino)ethyl]-2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfonylamino]-2-phenylacetamide
CID 3245121
N-[2-(cyclohex-1-en-1-yl)ethyl]-2-(2-oxo-1,2,3,4-tetrahydroquinoline-6-sulfonamido)-3-phenylpropanamide
CID 9550514
2-Benzenesulfonyl-1,2,3,4-tetrahydro-isoquinoline-3-carboxylic acid hydroxyamide
CID 10336856
[4-((R)-3-Hydroxycarbamoyl-3,4-dihydro-1H-isoquinoline-2-sulfonyl)-phenyl]-carbamic acid benzyl ester
CID 10696122
Dan-D-Tic-NHOH
CID 10717277

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetamidophenyl)sulfonyl-N-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of 2-(4-acetamidophenyl)sulfonyl-N-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 23523914) is 2-(4-acetamidophenyl)sulfonyl-N-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for 2-(4-acetamidophenyl)sulfonyl-N-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for 2-(4-acetamidophenyl)sulfonyl-N-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxamide is CC(=O)Nc1ccc(S(=O)(=O)N2Cc3ccccc3CC2C(=O)NO)cc1.
What is the InChIKey of 2-(4-acetamidophenyl)sulfonyl-N-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is CAXAOIUOYPZXNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O5S/c1-12(22)19-15-6-8-16(9-7-15)27(25,26)21-11-14-5-3-2-4-13(14)10-17(21)18(23)20-24/h2-9,17,24H,10-11H2,1H3,(H,19,22)(H,20,23).
What are the key properties of 2-(4-acetamidophenyl)sulfonyl-N-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxamide?
2-(4-acetamidophenyl)sulfonyl-N-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 389.43 g/mol, XLogP of 1.27, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetamidophenyl)sulfonyl-N-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 23523914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).