[2-[(4-methoxyphenyl)sulfonylamino]-3,4-dihydro-1H-isoquinolin-5-yl] 4-methoxybenzenesulfonate

C23H24N2O7S2 — CID 138504187

IUPAC[2-[(4-methoxyphenyl)sulfonylamino]-3,4-dihydro-1H-isoquinolin-5-yl] 4-methoxybenzenesulfonate
SMILESCOc1ccc(S(=O)(=O)NN2CCc3c(cccc3OS(=O)(=O)c3ccc(OC)cc3)C2)cc1
InChIInChI=1S/C23H24N2O7S2/c1-30-18-6-10-20(11-7-18)33(26,27)24-25-15-14-22-17(16-25)4-3-5-23(22)32-34(28,29)21-12-8-19(31-2)9-13-21/h3-13,24H,14-16H2,1-2H3
InChIKeyMGBSEHCNDHANNJ-UHFFFAOYSA-N
MW504.59 g/mol
LogP2.72
Rot. Bonds8

About [2-[(4-methoxyphenyl)sulfonylamino]-3,4-dihydro-1H-isoquinolin-5-yl] 4-methoxybenzenesulfonate

[2-[(4-methoxyphenyl)sulfonylamino]-3,4-dihydro-1H-isoquinolin-5-yl] 4-methoxybenzenesulfonate (PubChem CID 138504187) has the molecular formula C23H24N2O7S2 and a molecular weight of 504.59 g/mol. Its IUPAC name is [2-[(4-methoxyphenyl)sulfonylamino]-3,4-dihydro-1H-isoquinolin-5-yl] 4-methoxybenzenesulfonate.

Molecular Properties

Compound Name[2-[(4-methoxyphenyl)sulfonylamino]-3,4-dihydro-1H-isoquinolin-5-yl] 4-methoxybenzenesulfonate
PubChem CID138504187
Molecular FormulaC23H24N2O7S2
Molecular Weight504.59 g/mol
Exact Mass504.10
IUPAC Name[2-[(4-methoxyphenyl)sulfonylamino]-3,4-dihydro-1H-isoquinolin-5-yl] 4-methoxybenzenesulfonate
SMILESCOc1ccc(S(=O)(=O)NN2CCc3c(cccc3OS(=O)(=O)c3ccc(OC)cc3)C2)cc1
InChIInChI=1S/C23H24N2O7S2/c1-30-18-6-10-20(11-7-18)33(26,27)24-25-15-14-22-17(16-25)4-3-5-23(22)32-34(28,29)21-12-8-19(31-2)9-13-21/h3-13,24H,14-16H2,1-2H3
InChIKeyMGBSEHCNDHANNJ-UHFFFAOYSA-N
XLogP2.72
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.59
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(4,9-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-1-yl) 4-methylbenzenesulfonate
CID 145042703
N-(3,4,4a,8a-tetrahydro-1H-isoquinolin-2-yl)-4-methoxybenzenesulfonamide
CID 71555369
5-methoxy-N-pyridin-4-yl-3,4-dihydro-1H-isoquinolin-2-amine;dihydrochloride
CID 19595197
N,N-diethyl-1-[(4-methoxyphenyl)sulfonylamino]-3,6-dihydro-2H-pyridine-5-carboxamide
CID 11639227
4-fluoro-N-[1-(4-methoxyphenyl)sulfonyl-2,3-dihydroindol-7-yl]benzenesulfonamide
CID 24993539
2-(benzenesulfonyloxy)-5-[(4-methoxyphenyl)sulfamoyl]benzoic acid
CID 45475412
N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-4-methoxybenzenesulfonamide
CID 165430397
N-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]-4-methoxybenzenesulfonamide
CID 16890214
trityl 4-methoxybenzenesulfonate
CID 139948091
(11bR)-2-(4-methoxyphenyl)sulfonyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
CID 51709753
[2-(4-methoxyphenyl)sulfonyloxy-1,3,5,7-tetraoxo-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindol-6-yl] 4-methoxybenzenesulfonate
CID 87733782
2-methoxy-N-[2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]benzamide;hydrochloride
CID 18571730

Frequently Asked Questions

What is the IUPAC name of [2-[(4-methoxyphenyl)sulfonylamino]-3,4-dihydro-1H-isoquinolin-5-yl] 4-methoxybenzenesulfonate?
The IUPAC name of [2-[(4-methoxyphenyl)sulfonylamino]-3,4-dihydro-1H-isoquinolin-5-yl] 4-methoxybenzenesulfonate (CID 138504187) is [2-[(4-methoxyphenyl)sulfonylamino]-3,4-dihydro-1H-isoquinolin-5-yl] 4-methoxybenzenesulfonate.
What is the SMILES notation for [2-[(4-methoxyphenyl)sulfonylamino]-3,4-dihydro-1H-isoquinolin-5-yl] 4-methoxybenzenesulfonate?
The canonical SMILES for [2-[(4-methoxyphenyl)sulfonylamino]-3,4-dihydro-1H-isoquinolin-5-yl] 4-methoxybenzenesulfonate is COc1ccc(S(=O)(=O)NN2CCc3c(cccc3OS(=O)(=O)c3ccc(OC)cc3)C2)cc1.
What is the InChIKey of [2-[(4-methoxyphenyl)sulfonylamino]-3,4-dihydro-1H-isoquinolin-5-yl] 4-methoxybenzenesulfonate?
The InChIKey is MGBSEHCNDHANNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O7S2/c1-30-18-6-10-20(11-7-18)33(26,27)24-25-15-14-22-17(16-25)4-3-5-23(22)32-34(28,29)21-12-8-19(31-2)9-13-21/h3-13,24H,14-16H2,1-2H3.
What are the key properties of [2-[(4-methoxyphenyl)sulfonylamino]-3,4-dihydro-1H-isoquinolin-5-yl] 4-methoxybenzenesulfonate?
[2-[(4-methoxyphenyl)sulfonylamino]-3,4-dihydro-1H-isoquinolin-5-yl] 4-methoxybenzenesulfonate has a molecular weight of 504.59 g/mol, XLogP of 2.72, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-methoxyphenyl)sulfonylamino]-3,4-dihydro-1H-isoquinolin-5-yl] 4-methoxybenzenesulfonate is sourced from PubChem (CID 138504187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).