(3R)-2-[4-[4-(dimethylamino)phenoxy]phenyl]sulfonyl-N-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxamide

C24H25N3O5S — CID 10600327

IUPAC(3R)-2-[4-[4-(dimethylamino)phenoxy]phenyl]sulfonyl-N-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCN(C)c1ccc(Oc2ccc(S(=O)(=O)N3Cc4ccccc4C[C@@H]3C(=O)NO)cc2)cc1
InChIInChI=1S/C24H25N3O5S/c1-26(2)19-7-9-20(10-8-19)32-21-11-13-22(14-12-21)33(30,31)27-16-18-6-4-3-5-17(18)15-23(27)24(28)25-29/h3-14,23,29H,15-16H2,1-2H3,(H,25,28)/t23-/m1/s1
InChIKeyJXSWSZIEDSTKDW-HSZRJFAPSA-N
MW467.55 g/mol
LogP3.17
Rot. Bonds6

About (3R)-2-[4-[4-(dimethylamino)phenoxy]phenyl]sulfonyl-N-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3R)-2-[4-[4-(dimethylamino)phenoxy]phenyl]sulfonyl-N-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 10600327) has the molecular formula C24H25N3O5S and a molecular weight of 467.55 g/mol. Its IUPAC name is (3R)-2-[4-[4-(dimethylamino)phenoxy]phenyl]sulfonyl-N-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3R)-2-[4-[4-(dimethylamino)phenoxy]phenyl]sulfonyl-N-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID10600327
Molecular FormulaC24H25N3O5S
Molecular Weight467.55 g/mol
Exact Mass467.15
IUPAC Name(3R)-2-[4-[4-(dimethylamino)phenoxy]phenyl]sulfonyl-N-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCN(C)c1ccc(Oc2ccc(S(=O)(=O)N3Cc4ccccc4C[C@@H]3C(=O)NO)cc2)cc1
InChIInChI=1S/C24H25N3O5S/c1-26(2)19-7-9-20(10-8-19)32-21-11-13-22(14-12-21)33(30,31)27-16-18-6-4-3-5-17(18)15-23(27)24(28)25-29/h3-14,23,29H,15-16H2,1-2H3,(H,25,28)/t23-/m1/s1
InChIKeyJXSWSZIEDSTKDW-HSZRJFAPSA-N
XLogP3.17
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.55
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

Nalpha-{[4-(4-aminobenzene-1-sulfonyl)-2-oxopiperazin-1-yl]acetyl}-N-(4-methoxyphenyl)-N-methyl-L-phenylalaninamide
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CID 1135733
(R)-7-Amino-2-(4-methoxy-benzenesulfonyl)-1,2,3,4-tetrahydro-isoquinoline-3-carboxylic acid hydroxyamide
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CID 9892518
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CID 10208363
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CID 10501546
(R)-2-(4-Phenoxy-benzenesulfonyl)-1,2,3,4-tetrahydro-isoquinoline-3-carboxylic acid hydroxyamide
CID 10717210
Mmp-8 inhibitor i
CID 10761128
2-(2-(2-(4-ethoxy-N-p-tolylphenylsulfonamido)acetyl)-1,2,3,4-tetrahydroisoquinolin-3-yl)acetamide
CID 11519251
2-(2-(4-ethoxy-N-(4-methoxyphenyl)phenylsulfonamido)acetyl)isoindoline-1-carboxamide
CID 11620428
2-(2-(2-(4-ethoxy-N-(4-methoxyphenyl)phenylsulfonamido)acetyl)-1,2,3,4-tetrahydroisoquinolin-3-yl)acetamide
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(S)-2-(4-Methoxy-benzenesulfonyl)-1,2,3,4-tetrahydro-isoquinoline-3-carboxylic acid hydroxyamide
CID 11792994

Frequently Asked Questions

What is the IUPAC name of (3R)-2-[4-[4-(dimethylamino)phenoxy]phenyl]sulfonyl-N-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3R)-2-[4-[4-(dimethylamino)phenoxy]phenyl]sulfonyl-N-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 10600327) is (3R)-2-[4-[4-(dimethylamino)phenoxy]phenyl]sulfonyl-N-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3R)-2-[4-[4-(dimethylamino)phenoxy]phenyl]sulfonyl-N-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3R)-2-[4-[4-(dimethylamino)phenoxy]phenyl]sulfonyl-N-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxamide is CN(C)c1ccc(Oc2ccc(S(=O)(=O)N3Cc4ccccc4C[C@@H]3C(=O)NO)cc2)cc1.
What is the InChIKey of (3R)-2-[4-[4-(dimethylamino)phenoxy]phenyl]sulfonyl-N-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is JXSWSZIEDSTKDW-HSZRJFAPSA-N. The full InChI is InChI=1S/C24H25N3O5S/c1-26(2)19-7-9-20(10-8-19)32-21-11-13-22(14-12-21)33(30,31)27-16-18-6-4-3-5-17(18)15-23(27)24(28)25-29/h3-14,23,29H,15-16H2,1-2H3,(H,25,28)/t23-/m1/s1.
What are the key properties of (3R)-2-[4-[4-(dimethylamino)phenoxy]phenyl]sulfonyl-N-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3R)-2-[4-[4-(dimethylamino)phenoxy]phenyl]sulfonyl-N-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 467.55 g/mol, XLogP of 3.17, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-[4-[4-(dimethylamino)phenoxy]phenyl]sulfonyl-N-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 10600327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).