4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-methoxybenzenesulfonamide

C17H18N2O4S — CID 51080783

IUPAC4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-methoxybenzenesulfonamide
SMILESCONS(=O)(=O)c1ccc(C(=O)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C17H18N2O4S/c1-23-18-24(21,22)16-8-6-14(7-9-16)17(20)19-11-10-13-4-2-3-5-15(13)12-19/h2-9,18H,10-12H2,1H3
InChIKeyMXPLDRFASPQNJR-UHFFFAOYSA-N
MW346.41 g/mol
LogP1.72
Rot. Bonds4

About 4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-methoxybenzenesulfonamide

4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-methoxybenzenesulfonamide (PubChem CID 51080783) has the molecular formula C17H18N2O4S and a molecular weight of 346.41 g/mol. Its IUPAC name is 4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-methoxybenzenesulfonamide.

Molecular Properties

Compound Name4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-methoxybenzenesulfonamide
PubChem CID51080783
Molecular FormulaC17H18N2O4S
Molecular Weight346.41 g/mol
Exact Mass346.10
IUPAC Name4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-methoxybenzenesulfonamide
SMILESCONS(=O)(=O)c1ccc(C(=O)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C17H18N2O4S/c1-23-18-24(21,22)16-8-6-14(7-9-16)17(20)19-11-10-13-4-2-3-5-15(13)12-19/h2-9,18H,10-12H2,1H3
InChIKeyMXPLDRFASPQNJR-UHFFFAOYSA-N
XLogP1.72
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N,N-dimethylbenzenesulfonamide
CID 1428300
N-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-4-methylbenzenesulfonamide
CID 2975267
N-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methanesulfonamide
CID 2977810
[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 1169483
N-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]acetamide
CID 690423
4-chloro-N-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N-methylbenzenesulfonamide
CID 2228314
3,4-dihydro-1H-isoquinolin-2-yl-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]methanone
CID 51415840
3,4-dichloro-N-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]benzenesulfonamide
CID 16573557
3,4-dihydro-1H-isoquinolin-2-yl-(4-hydrazinylphenyl)methanone
CID 62249019
4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(3-methoxypropyl)benzamide
CID 109045275
4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(4-methoxyphenyl)benzamide
CID 109047927
2-(3,4-dimethoxybenzoyl)-N-methyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110644282

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-methoxybenzenesulfonamide?
The IUPAC name of 4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-methoxybenzenesulfonamide (CID 51080783) is 4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-methoxybenzenesulfonamide.
What is the SMILES notation for 4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-methoxybenzenesulfonamide?
The canonical SMILES for 4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-methoxybenzenesulfonamide is CONS(=O)(=O)c1ccc(C(=O)N2CCc3ccccc3C2)cc1.
What is the InChIKey of 4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-methoxybenzenesulfonamide?
The InChIKey is MXPLDRFASPQNJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4S/c1-23-18-24(21,22)16-8-6-14(7-9-16)17(20)19-11-10-13-4-2-3-5-15(13)12-19/h2-9,18H,10-12H2,1H3.
What are the key properties of 4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-methoxybenzenesulfonamide?
4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-methoxybenzenesulfonamide has a molecular weight of 346.41 g/mol, XLogP of 1.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-methoxybenzenesulfonamide is sourced from PubChem (CID 51080783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).