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

C22H20N2O4S — CID 10740215

IUPAC(3R)-N-hydroxy-2-(4-phenylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESO=C(NO)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C22H20N2O4S/c25-22(23-26)21-14-18-8-4-5-9-19(18)15-24(21)29(27,28)20-12-10-17(11-13-20)16-6-2-1-3-7-16/h1-13,21,26H,14-15H2,(H,23,25)/t21-/m1/s1
InChIKeyRNWNGVUCFRPGIO-OAQYLSRUSA-N
MW408.48 g/mol
LogP2.97
Rot. Bonds4

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

(3R)-N-hydroxy-2-(4-phenylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 10740215) has the molecular formula C22H20N2O4S and a molecular weight of 408.48 g/mol. Its IUPAC name is (3R)-N-hydroxy-2-(4-phenylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-hydroxy-2-(4-phenylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID10740215
Molecular FormulaC22H20N2O4S
Molecular Weight408.48 g/mol
Exact Mass408.11
IUPAC Name(3R)-N-hydroxy-2-(4-phenylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESO=C(NO)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C22H20N2O4S/c25-22(23-26)21-14-18-8-4-5-9-19(18)15-24(21)29(27,28)20-12-10-17(11-13-20)16-6-2-1-3-7-16/h1-13,21,26H,14-15H2,(H,23,25)/t21-/m1/s1
InChIKeyRNWNGVUCFRPGIO-OAQYLSRUSA-N
XLogP2.97
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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
(2R)-((4-biphenylylsulfonyl)amino)-N-hydroxy-3-phenylpropionamide
CID 9822095
2-Benzenesulfonyl-1,2,3,4-tetrahydro-isoquinoline-3-carboxylic acid hydroxyamide
CID 10336856
(R)-2-(4-Benzoyl-benzenesulfonyl)-1,2,3,4-tetrahydro-isoquinoline-3-carboxylic acid hydroxyamide
CID 10646580
(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
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
(2R)-N-hydroxy-2-[3-methylbutyl(naphthalen-2-ylsulfonyl)amino]-4-phenylbutanamide
CID 44608939
(2R)-2-[benzyl(naphthalen-2-ylsulfonyl)amino]-N-hydroxy-3-methylbutanamide
CID 44608942
(2R)-N-hydroxy-3-methyl-2-[naphthalen-2-ylsulfonyl(2-phenylethyl)amino]butanamide
CID 44609098

Frequently Asked Questions

What is the IUPAC name of (3R)-N-hydroxy-2-(4-phenylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3R)-N-hydroxy-2-(4-phenylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 10740215) is (3R)-N-hydroxy-2-(4-phenylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3R)-N-hydroxy-2-(4-phenylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3R)-N-hydroxy-2-(4-phenylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is O=C(NO)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of (3R)-N-hydroxy-2-(4-phenylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is RNWNGVUCFRPGIO-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H20N2O4S/c25-22(23-26)21-14-18-8-4-5-9-19(18)15-24(21)29(27,28)20-12-10-17(11-13-20)16-6-2-1-3-7-16/h1-13,21,26H,14-15H2,(H,23,25)/t21-/m1/s1.
What are the key properties of (3R)-N-hydroxy-2-(4-phenylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3R)-N-hydroxy-2-(4-phenylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 408.48 g/mol, XLogP of 2.97, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-hydroxy-2-(4-phenylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 10740215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).