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

C22H20N2O5S — CID 10717210

IUPAC(3R)-N-hydroxy-2-(4-phenoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESO=C(NO)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C22H20N2O5S/c25-22(23-26)21-14-16-6-4-5-7-17(16)15-24(21)30(27,28)20-12-10-19(11-13-20)29-18-8-2-1-3-9-18/h1-13,21,26H,14-15H2,(H,23,25)/t21-/m1/s1
InChIKeyYJKSIUVAMOZWEF-OAQYLSRUSA-N
MW424.48 g/mol
LogP3.10
Rot. Bonds5

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

(3R)-N-hydroxy-2-(4-phenoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 10717210) has the molecular formula C22H20N2O5S and a molecular weight of 424.48 g/mol. Its IUPAC name is (3R)-N-hydroxy-2-(4-phenoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-hydroxy-2-(4-phenoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID10717210
Molecular FormulaC22H20N2O5S
Molecular Weight424.48 g/mol
Exact Mass424.11
IUPAC Name(3R)-N-hydroxy-2-(4-phenoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESO=C(NO)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C22H20N2O5S/c25-22(23-26)21-14-16-6-4-5-7-17(16)15-24(21)30(27,28)20-12-10-19(11-13-20)29-18-8-2-1-3-9-18/h1-13,21,26H,14-15H2,(H,23,25)/t21-/m1/s1
InChIKeyYJKSIUVAMOZWEF-OAQYLSRUSA-N
XLogP3.10
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 53.10
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

(R)-2-(N-Benzyl-4-methoxyphenylsulfonamido)-N-hydroxy-3-methylbutanamide
CID 9821883
(2R)-2-[benzyl(4-methoxybenzene)sulfonamido]-N-hydroxy-2-phenylacetamide
CID 10502537
MMP-3 Inhibitor VIII
CID 10549329
2-[benzyl(4-methoxybenzene)sulfonamido]-N-hydroxy-4-(morpholin-4-yl)butanamide
CID 10552056
(2R)-2-[benzyl(4-methoxybenzene)sulfonamido]-N-hydroxypropanamide
CID 10594938
2-[benzyl(4-methoxybenzene)sulfonamido]-N-hydroxy-3,3-dimethylbutanamide
CID 10621353
(2R)-2-[benzyl(4-methoxybenzene)sulfonamido]-N-hydroxy-4,4-dimethylpentanamide
CID 10645799
MMP3 inhibitor 2
CID 10787514
2-[benzyl(4-methoxybenzene)sulfonamido]-N-hydroxy-3-methylbutanamide
CID 10834357
N-hydroxy-2-[(4-methoxybenzene)[(4-phenylphenyl)methyl]sulfonamido]acetamide
CID 10836183
2-[benzyl(4-methoxybenzene)sulfonamido]-N-hydroxy-3-phenylpropanamide
CID 11797374
(2R)-2-[benzyl(4-methoxybenzene)sulfonamido]-N-hydroxy-3-phenylpropanamide
CID 11797375

Frequently Asked Questions

What is the IUPAC name of (3R)-N-hydroxy-2-(4-phenoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3R)-N-hydroxy-2-(4-phenoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 10717210) is (3R)-N-hydroxy-2-(4-phenoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3R)-N-hydroxy-2-(4-phenoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3R)-N-hydroxy-2-(4-phenoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is O=C(NO)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of (3R)-N-hydroxy-2-(4-phenoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is YJKSIUVAMOZWEF-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H20N2O5S/c25-22(23-26)21-14-16-6-4-5-7-17(16)15-24(21)30(27,28)20-12-10-19(11-13-20)29-18-8-2-1-3-9-18/h1-13,21,26H,14-15H2,(H,23,25)/t21-/m1/s1.
What are the key properties of (3R)-N-hydroxy-2-(4-phenoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3R)-N-hydroxy-2-(4-phenoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 424.48 g/mol, XLogP of 3.10, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-hydroxy-2-(4-phenoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 10717210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).