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

C20H23N3O5S — CID 10764429

IUPAC(3R)-N-hydroxy-2-(4-morpholin-4-ylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESO=C(NO)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc(N2CCOCC2)cc1
InChIInChI=1S/C20H23N3O5S/c24-20(21-25)19-13-15-3-1-2-4-16(15)14-23(19)29(26,27)18-7-5-17(6-8-18)22-9-11-28-12-10-22/h1-8,19,25H,9-14H2,(H,21,24)/t19-/m1/s1
InChIKeyMSWCSYXARJOPRA-LJQANCHMSA-N
MW417.49 g/mol
LogP1.14
Rot. Bonds4

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

(3R)-N-hydroxy-2-(4-morpholin-4-ylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 10764429) has the molecular formula C20H23N3O5S and a molecular weight of 417.49 g/mol. Its IUPAC name is (3R)-N-hydroxy-2-(4-morpholin-4-ylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-hydroxy-2-(4-morpholin-4-ylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID10764429
Molecular FormulaC20H23N3O5S
Molecular Weight417.49 g/mol
Exact Mass417.14
IUPAC Name(3R)-N-hydroxy-2-(4-morpholin-4-ylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESO=C(NO)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc(N2CCOCC2)cc1
InChIInChI=1S/C20H23N3O5S/c24-20(21-25)19-13-15-3-1-2-4-16(15)14-23(19)29(26,27)18-7-5-17(6-8-18)22-9-11-28-12-10-22/h1-8,19,25H,9-14H2,(H,21,24)/t19-/m1/s1
InChIKeyMSWCSYXARJOPRA-LJQANCHMSA-N
XLogP1.14
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 51.14
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'}

Analyze (3R)-N-hydroxy-2-(4-morpholin-4-ylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide with MolForge

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Related Compounds

SC-74020
CID 5288596
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[4-(4-morpholinylsulfonyl)phenyl]benzamide
CID 1288978
[3-(3-Hydroxycarbamoyl-3,4-dihydro-1H-isoquinoline-2-sulfonyl)-phenyl]-carbamic acid ethyl ester
CID 23523910
[4-(3-Hydroxycarbamoyl-3,4-dihydro-1H-isoquinoline-2-sulfonyl)-phenyl]-carbamic acid ethyl ester
CID 23523911
2-(4-acetamidophenyl)sulfonyl-N-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 23523914
N-[4-(morpholin-4-ylsulfonyl)phenyl]-4-phenylbutanamide
CID 1164488
N-[4-(2,6-dimethylpiperidin-1-yl)sulfonylphenyl]-2-(morpholine-4-carbonyl)benzamide
CID 2975190
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-morpholin-4-yl-5-morpholin-4-ylsulfonylphenyl)acetamide
CID 3626769
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-morpholin-4-ylsulfonylphenyl)acetamide
CID 4025376
N-[2-(4-methylpiperazin-1-yl)-5-morpholin-4-ylsulfonylphenyl]-3-phenylpropanamide
CID 4967538
(3R)-2-(4-acetamidophenyl)sulfonyl-N-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 10548378
[3-((R)-3-Hydroxycarbamoyl-3,4-dihydro-1H-isoquinoline-2-sulfonyl)-phenyl]-carbamic acid ethyl ester
CID 10764533

Frequently Asked Questions

What is the IUPAC name of (3R)-N-hydroxy-2-(4-morpholin-4-ylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3R)-N-hydroxy-2-(4-morpholin-4-ylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 10764429) is (3R)-N-hydroxy-2-(4-morpholin-4-ylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3R)-N-hydroxy-2-(4-morpholin-4-ylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3R)-N-hydroxy-2-(4-morpholin-4-ylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is O=C(NO)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc(N2CCOCC2)cc1.
What is the InChIKey of (3R)-N-hydroxy-2-(4-morpholin-4-ylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is MSWCSYXARJOPRA-LJQANCHMSA-N. The full InChI is InChI=1S/C20H23N3O5S/c24-20(21-25)19-13-15-3-1-2-4-16(15)14-23(19)29(26,27)18-7-5-17(6-8-18)22-9-11-28-12-10-22/h1-8,19,25H,9-14H2,(H,21,24)/t19-/m1/s1.
What are the key properties of (3R)-N-hydroxy-2-(4-morpholin-4-ylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3R)-N-hydroxy-2-(4-morpholin-4-ylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 417.49 g/mol, XLogP of 1.14, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-hydroxy-2-(4-morpholin-4-ylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 10764429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).