(2-methyl-7-nitro-1H-isoquinolin-1-yl) 4-methylbenzenesulfonate

C17H16N2O5S — CID 88824169

IUPAC(2-methyl-7-nitro-1H-isoquinolin-1-yl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2c3cc([N+](=O)[O-])ccc3C=CN2C)cc1
InChIInChI=1S/C17H16N2O5S/c1-12-3-7-15(8-4-12)25(22,23)24-17-16-11-14(19(20)21)6-5-13(16)9-10-18(17)2/h3-11,17H,1-2H3
InChIKeyFTCWVOAWDWOHJH-UHFFFAOYSA-N
MW360.39 g/mol
LogP3.22
Rot. Bonds4

About (2-methyl-7-nitro-1H-isoquinolin-1-yl) 4-methylbenzenesulfonate

(2-methyl-7-nitro-1H-isoquinolin-1-yl) 4-methylbenzenesulfonate (PubChem CID 88824169) has the molecular formula C17H16N2O5S and a molecular weight of 360.39 g/mol. Its IUPAC name is (2-methyl-7-nitro-1H-isoquinolin-1-yl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(2-methyl-7-nitro-1H-isoquinolin-1-yl) 4-methylbenzenesulfonate
PubChem CID88824169
Molecular FormulaC17H16N2O5S
Molecular Weight360.39 g/mol
Exact Mass360.08
IUPAC Name(2-methyl-7-nitro-1H-isoquinolin-1-yl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2c3cc([N+](=O)[O-])ccc3C=CN2C)cc1
InChIInChI=1S/C17H16N2O5S/c1-12-3-7-15(8-4-12)25(22,23)24-17-16-11-14(19(20)21)6-5-13(16)9-10-18(17)2/h3-11,17H,1-2H3
InChIKeyFTCWVOAWDWOHJH-UHFFFAOYSA-N
XLogP3.22
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.39
LogP ≤ 53.22
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'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(2-fluoro-5-nitrophenyl)methyl 4-methylbenzenesulfonate
CID 86673337
[(1R)-1-(3-nitrophenyl)ethyl] 4-methylbenzenesulfonate
CID 102399410
methyl (2S)-1-(2,4-dinitrophenyl)-4-(4-methylphenyl)sulfonyloxypyrrolidine-2-carboxylate
CID 57370322
N,N-dimethyl-4-[2-(3-nitrophenyl)sulfonyl-1H-isoquinolin-1-yl]aniline
CID 4977445
3-(2-methyl-5-nitrobenzimidazol-1-yl)propyl 4-methylbenzenesulfonate
CID 87960756
oxiran-2-ylmethyl 4-methylbenzenesulfonate;oxiran-2-ylmethyl 3-nitrobenzenesulfonate
CID 157383449
(1R,2S)-7-nitro-1,2-dihydronaphthalene-1,2-diol
CID 45093035
triethyl-[2-hydroxy-1-(4-methylphenyl)sulfonyl-5-nitro-2,3-dihydroindol-3-yl]azanium
CID 177360691
1-methyl-4-nitrobenzene;hydrofluoride
CID 174946488
(2S,3R)-1-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)-3-phenylaziridine
CID 101340781
N-(4-methylphenyl)-3-nitrobenzenesulfonamide;hydrate
CID 90481492
1-methyl-4-nitrobenzene;molecular nitrogen
CID 175124528

Frequently Asked Questions

What is the IUPAC name of (2-methyl-7-nitro-1H-isoquinolin-1-yl) 4-methylbenzenesulfonate?
The IUPAC name of (2-methyl-7-nitro-1H-isoquinolin-1-yl) 4-methylbenzenesulfonate (CID 88824169) is (2-methyl-7-nitro-1H-isoquinolin-1-yl) 4-methylbenzenesulfonate.
What is the SMILES notation for (2-methyl-7-nitro-1H-isoquinolin-1-yl) 4-methylbenzenesulfonate?
The canonical SMILES for (2-methyl-7-nitro-1H-isoquinolin-1-yl) 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC2c3cc([N+](=O)[O-])ccc3C=CN2C)cc1.
What is the InChIKey of (2-methyl-7-nitro-1H-isoquinolin-1-yl) 4-methylbenzenesulfonate?
The InChIKey is FTCWVOAWDWOHJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O5S/c1-12-3-7-15(8-4-12)25(22,23)24-17-16-11-14(19(20)21)6-5-13(16)9-10-18(17)2/h3-11,17H,1-2H3.
What are the key properties of (2-methyl-7-nitro-1H-isoquinolin-1-yl) 4-methylbenzenesulfonate?
(2-methyl-7-nitro-1H-isoquinolin-1-yl) 4-methylbenzenesulfonate has a molecular weight of 360.39 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-7-nitro-1H-isoquinolin-1-yl) 4-methylbenzenesulfonate is sourced from PubChem (CID 88824169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).