(3-nitrophenyl)methyl 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate

C23H20N2O6S — CID 2715754

IUPAC(3-nitrophenyl)methyl 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
SMILESO=C(OCc1cccc([N+](=O)[O-])c1)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1
InChIInChI=1S/C23H20N2O6S/c26-23(31-16-17-5-3-9-21(13-17)25(27)28)19-8-4-10-22(14-19)32(29,30)24-12-11-18-6-1-2-7-20(18)15-24/h1-10,13-14H,11-12,15-16H2
InChIKeyIDTUKEFFKZLCOB-UHFFFAOYSA-N
MW452.49 g/mol
LogP3.70
Rot. Bonds6

About (3-nitrophenyl)methyl 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate

(3-nitrophenyl)methyl 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate (PubChem CID 2715754) has the molecular formula C23H20N2O6S and a molecular weight of 452.49 g/mol. Its IUPAC name is (3-nitrophenyl)methyl 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate.

Molecular Properties

Compound Name(3-nitrophenyl)methyl 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
PubChem CID2715754
Molecular FormulaC23H20N2O6S
Molecular Weight452.49 g/mol
Exact Mass452.10
IUPAC Name(3-nitrophenyl)methyl 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
SMILESO=C(OCc1cccc([N+](=O)[O-])c1)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1
InChIInChI=1S/C23H20N2O6S/c26-23(31-16-17-5-3-9-21(13-17)25(27)28)19-8-4-10-22(14-19)32(29,30)24-12-11-18-6-1-2-7-20(18)15-24/h1-10,13-14H,11-12,15-16H2
InChIKeyIDTUKEFFKZLCOB-UHFFFAOYSA-N
XLogP3.70
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.49
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[3-(trifluoromethyl)phenyl]methyl 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
CID 3574078
[2-(methylamino)-2-oxoethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
CID 8664295
[2-(4-ethylphenyl)-2-oxoethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
CID 3985576
(3-nitrophenyl)methyl 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
CID 3450676
2-[(3-nitrophenyl)methylsulfonyl]-3,4-dihydro-1H-isoquinoline
CID 28635818
(2-benzamido-2-oxoethyl) 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
CID 35832115
[2-(4-methylphenyl)-2-oxoethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
CID 23761535
methyl 4-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]oxymethyl]benzoate
CID 71905371
[2-(tert-butylamino)-2-oxoethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
CID 2553399
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
CID 4244240
(3-morpholin-4-ylsulfonylphenyl)methyl 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 2103147
(4-nitrophenyl)methyl 3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoate
CID 30876470

Frequently Asked Questions

What is the IUPAC name of (3-nitrophenyl)methyl 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate?
The IUPAC name of (3-nitrophenyl)methyl 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate (CID 2715754) is (3-nitrophenyl)methyl 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate.
What is the SMILES notation for (3-nitrophenyl)methyl 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate?
The canonical SMILES for (3-nitrophenyl)methyl 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate is O=C(OCc1cccc([N+](=O)[O-])c1)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1.
What is the InChIKey of (3-nitrophenyl)methyl 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate?
The InChIKey is IDTUKEFFKZLCOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O6S/c26-23(31-16-17-5-3-9-21(13-17)25(27)28)19-8-4-10-22(14-19)32(29,30)24-12-11-18-6-1-2-7-20(18)15-24/h1-10,13-14H,11-12,15-16H2.
What are the key properties of (3-nitrophenyl)methyl 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate?
(3-nitrophenyl)methyl 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate has a molecular weight of 452.49 g/mol, XLogP of 3.70, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-nitrophenyl)methyl 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate is sourced from PubChem (CID 2715754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).