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

C24H25N3O4S — CID 11797863

IUPAC(3R)-2-[4-[4-(dimethylamino)phenyl]phenyl]sulfonyl-N-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCN(C)c1ccc(-c2ccc(S(=O)(=O)N3Cc4ccccc4C[C@@H]3C(=O)NO)cc2)cc1
InChIInChI=1S/C24H25N3O4S/c1-26(2)21-11-7-17(8-12-21)18-9-13-22(14-10-18)32(30,31)27-16-20-6-4-3-5-19(20)15-23(27)24(28)25-29/h3-14,23,29H,15-16H2,1-2H3,(H,25,28)/t23-/m1/s1
InChIKeyFNUQESAUEFWUCJ-HSZRJFAPSA-N
MW451.55 g/mol
LogP3.04
Rot. Bonds5

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

(3R)-2-[4-[4-(dimethylamino)phenyl]phenyl]sulfonyl-N-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 11797863) has the molecular formula C24H25N3O4S and a molecular weight of 451.55 g/mol. Its IUPAC name is (3R)-2-[4-[4-(dimethylamino)phenyl]phenyl]sulfonyl-N-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3R)-2-[4-[4-(dimethylamino)phenyl]phenyl]sulfonyl-N-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID11797863
Molecular FormulaC24H25N3O4S
Molecular Weight451.55 g/mol
Exact Mass451.16
IUPAC Name(3R)-2-[4-[4-(dimethylamino)phenyl]phenyl]sulfonyl-N-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCN(C)c1ccc(-c2ccc(S(=O)(=O)N3Cc4ccccc4C[C@@H]3C(=O)NO)cc2)cc1
InChIInChI=1S/C24H25N3O4S/c1-26(2)21-11-7-17(8-12-21)18-9-13-22(14-10-18)32(30,31)27-16-20-6-4-3-5-19(20)15-23(27)24(28)25-29/h3-14,23,29H,15-16H2,1-2H3,(H,25,28)/t23-/m1/s1
InChIKeyFNUQESAUEFWUCJ-HSZRJFAPSA-N
XLogP3.04
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.55
LogP ≤ 53.04
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'}

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

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Related Compounds

2-(benzenesulfonyl)-N-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 23523894
N-hydroxy-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 4229
(3R)-N-hydroxy-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 10761128
(3S)-N,N-dimethyl-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 1167375
N-methyl-2-(4-propylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 17486821
N-(4-acetamidophenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 18884730
(3R)-7-amino-2-[4-(4-fluorophenyl)phenyl]sulfonyl-N-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 10527121
N-[4-(diethylamino)phenyl]-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 4649048
(7R)-N-hydroxy-6-(4-phenylphenyl)sulfonyl-7,8-dihydro-5H-pyrido[3,4-b]pyrazine-7-carboxamide
CID 11004130
N-benzyl-N-methyl-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 18884771
(3R)-2-[4-[(E)-2-phenylethenyl]phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 10526110
(3R)-2-(4-chlorophenyl)sulfonyl-N-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 95075326

Frequently Asked Questions

What is the IUPAC name of (3R)-2-[4-[4-(dimethylamino)phenyl]phenyl]sulfonyl-N-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3R)-2-[4-[4-(dimethylamino)phenyl]phenyl]sulfonyl-N-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 11797863) is (3R)-2-[4-[4-(dimethylamino)phenyl]phenyl]sulfonyl-N-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3R)-2-[4-[4-(dimethylamino)phenyl]phenyl]sulfonyl-N-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3R)-2-[4-[4-(dimethylamino)phenyl]phenyl]sulfonyl-N-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxamide is CN(C)c1ccc(-c2ccc(S(=O)(=O)N3Cc4ccccc4C[C@@H]3C(=O)NO)cc2)cc1.
What is the InChIKey of (3R)-2-[4-[4-(dimethylamino)phenyl]phenyl]sulfonyl-N-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is FNUQESAUEFWUCJ-HSZRJFAPSA-N. The full InChI is InChI=1S/C24H25N3O4S/c1-26(2)21-11-7-17(8-12-21)18-9-13-22(14-10-18)32(30,31)27-16-20-6-4-3-5-19(20)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)phenyl]phenyl]sulfonyl-N-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3R)-2-[4-[4-(dimethylamino)phenyl]phenyl]sulfonyl-N-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 451.55 g/mol, XLogP of 3.04, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-[4-[4-(dimethylamino)phenyl]phenyl]sulfonyl-N-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 11797863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).