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

C17H18N2O5S — CID 4229

IUPACN-hydroxy-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2Cc3ccccc3CC2C(=O)NO)cc1
InChIInChI=1S/C17H18N2O5S/c1-24-14-6-8-15(9-7-14)25(22,23)19-11-13-5-3-2-4-12(13)10-16(19)17(20)18-21/h2-9,16,21H,10-11H2,1H3,(H,18,20)
InChIKeyPPELJLBDXLMTEW-UHFFFAOYSA-N
MW362.41 g/mol
LogP1.32
Rot. Bonds4

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

N-hydroxy-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 4229) has the molecular formula C17H18N2O5S and a molecular weight of 362.41 g/mol. Its IUPAC name is N-hydroxy-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-hydroxy-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID4229
Molecular FormulaC17H18N2O5S
Molecular Weight362.41 g/mol
Exact Mass362.09
IUPAC NameN-hydroxy-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2Cc3ccccc3CC2C(=O)NO)cc1
InChIInChI=1S/C17H18N2O5S/c1-24-14-6-8-15(9-7-14)25(22,23)19-11-13-5-3-2-4-12(13)10-16(19)17(20)18-21/h2-9,16,21H,10-11H2,1H3,(H,18,20)
InChIKeyPPELJLBDXLMTEW-UHFFFAOYSA-N
XLogP1.32
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 51.32
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

(3R)-N-hydroxy-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 10761128
2-(benzenesulfonyl)-N-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 23523894
N-(3,4-dimethoxyphenyl)-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 53091369
(3S)-2-(4-methoxyphenyl)sulfonyl-N-(4-propan-2-ylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 95075439
2-(4-methoxyphenyl)sulfonyl-N-(1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 3149456
(3R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 1187292
(3R)-2-[4-[4-(dimethylamino)phenyl]phenyl]sulfonyl-N-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 11797863
(3S)-N-(3,5-dimethoxyphenyl)-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 40837264
N-hydroxy-4-(4-methoxyphenyl)sulfonyl-1-(4-methylpiperazin-1-yl)-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxamide
CID 101199613
(3R)-2-(4-methoxyphenyl)sulfonyl-N-(2-morpholin-4-ylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2362497
(3R)-N-(2,5-dimethoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 95075354
2-(benzenesulfonyl)-N-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 53091295

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of N-hydroxy-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 4229) is N-hydroxy-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for N-hydroxy-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for N-hydroxy-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is COc1ccc(S(=O)(=O)N2Cc3ccccc3CC2C(=O)NO)cc1.
What is the InChIKey of N-hydroxy-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is PPELJLBDXLMTEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O5S/c1-24-14-6-8-15(9-7-14)25(22,23)19-11-13-5-3-2-4-12(13)10-16(19)17(20)18-21/h2-9,16,21H,10-11H2,1H3,(H,18,20).
What are the key properties of N-hydroxy-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
N-hydroxy-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 362.41 g/mol, XLogP of 1.32, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 4229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).