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

C23H20N2O5S — CID 10646580

IUPAC(3R)-2-(4-benzoylphenyl)sulfonyl-N-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESO=C(c1ccccc1)c1ccc(S(=O)(=O)N2Cc3ccccc3C[C@@H]2C(=O)NO)cc1
InChIInChI=1S/C23H20N2O5S/c26-22(16-6-2-1-3-7-16)17-10-12-20(13-11-17)31(29,30)25-15-19-9-5-4-8-18(19)14-21(25)23(27)24-28/h1-13,21,28H,14-15H2,(H,24,27)/t21-/m1/s1
InChIKeyKVMNMFKBWZIOKY-OAQYLSRUSA-N
MW436.49 g/mol
LogP2.54
Rot. Bonds5

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

(3R)-2-(4-benzoylphenyl)sulfonyl-N-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 10646580) has the molecular formula C23H20N2O5S and a molecular weight of 436.49 g/mol. Its IUPAC name is (3R)-2-(4-benzoylphenyl)sulfonyl-N-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3R)-2-(4-benzoylphenyl)sulfonyl-N-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID10646580
Molecular FormulaC23H20N2O5S
Molecular Weight436.49 g/mol
Exact Mass436.11
IUPAC Name(3R)-2-(4-benzoylphenyl)sulfonyl-N-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESO=C(c1ccccc1)c1ccc(S(=O)(=O)N2Cc3ccccc3C[C@@H]2C(=O)NO)cc1
InChIInChI=1S/C23H20N2O5S/c26-22(16-6-2-1-3-7-16)17-10-12-20(13-11-17)31(29,30)25-15-19-9-5-4-8-18(19)14-21(25)23(27)24-28/h1-13,21,28H,14-15H2,(H,24,27)/t21-/m1/s1
InChIKeyKVMNMFKBWZIOKY-OAQYLSRUSA-N
XLogP2.54
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 52.54
H-Bond Donors ≤ 52
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-[2-[[(2R)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(4-phenylphenyl)sulfonylamino]ethyl]benzamide
CID 134133460
2-Benzenesulfonyl-1,2,3,4-tetrahydro-isoquinoline-3-carboxylic acid hydroxyamide
CID 10336856
(3R)-N-hydroxy-2-(4-phenylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 10740215
(3R)-2-[4-(4-chlorophenyl)phenyl]sulfonyl-N-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 10813119
(3R)-N-hydroxy-2-naphthalen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 10833766
4-(4-Benzhydrylpiperazine-1-carbonyl)benzenesulfonamide
CID 19838794
N-hydroxy-2-(4-phenylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 23523891
2-(benzenesulfonyl)-N-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 23523894
N-hydroxy-2-(2-phenylethylsulfonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 23523900
N-[(3R)-4-(hydroxyamino)-4-oxo-3-[(4-phenylphenyl)sulfonyl-propan-2-yloxyamino]butyl]benzamide
CID 25102047
N-[1-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]sulfonylpiperidin-4-yl]prop-2-enamide
CID 71458416
N-(naphthalen-1-ylmethyl)-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
CID 71460263

Frequently Asked Questions

What is the IUPAC name of (3R)-2-(4-benzoylphenyl)sulfonyl-N-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3R)-2-(4-benzoylphenyl)sulfonyl-N-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 10646580) is (3R)-2-(4-benzoylphenyl)sulfonyl-N-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3R)-2-(4-benzoylphenyl)sulfonyl-N-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3R)-2-(4-benzoylphenyl)sulfonyl-N-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxamide is O=C(c1ccccc1)c1ccc(S(=O)(=O)N2Cc3ccccc3C[C@@H]2C(=O)NO)cc1.
What is the InChIKey of (3R)-2-(4-benzoylphenyl)sulfonyl-N-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is KVMNMFKBWZIOKY-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H20N2O5S/c26-22(16-6-2-1-3-7-16)17-10-12-20(13-11-17)31(29,30)25-15-19-9-5-4-8-18(19)14-21(25)23(27)24-28/h1-13,21,28H,14-15H2,(H,24,27)/t21-/m1/s1.
What are the key properties of (3R)-2-(4-benzoylphenyl)sulfonyl-N-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3R)-2-(4-benzoylphenyl)sulfonyl-N-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 436.49 g/mol, XLogP of 2.54, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-(4-benzoylphenyl)sulfonyl-N-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 10646580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).