7-methoxycarbonyl-8-(4-methylphenyl)sulfonyloxy-5-[methyl(sulfinato)amino]-1,6-naphthyridine

C18H16N3O7S2- — CID 140586500

IUPAC7-methoxycarbonyl-8-(4-methylphenyl)sulfonyloxy-5-[methyl(sulfinato)amino]-1,6-naphthyridine
SMILESCOC(=O)c1nc(N(C)S(=O)[O-])c2cccnc2c1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H17N3O7S2/c1-11-6-8-12(9-7-11)30(25,26)28-16-14-13(5-4-10-19-14)17(21(2)29(23)24)20-15(16)18(22)27-3/h4-10H,1-3H3,(H,23,24)/p-1
InChIKeyYOLAZJBDSLNDQJ-UHFFFAOYSA-M
MW450.47 g/mol
LogP1.72
Rot. Bonds6

About 7-methoxycarbonyl-8-(4-methylphenyl)sulfonyloxy-5-[methyl(sulfinato)amino]-1,6-naphthyridine

7-methoxycarbonyl-8-(4-methylphenyl)sulfonyloxy-5-[methyl(sulfinato)amino]-1,6-naphthyridine (PubChem CID 140586500) has the molecular formula C18H16N3O7S2- and a molecular weight of 450.47 g/mol. Its IUPAC name is 7-methoxycarbonyl-8-(4-methylphenyl)sulfonyloxy-5-[methyl(sulfinato)amino]-1,6-naphthyridine.

Molecular Properties

Compound Name7-methoxycarbonyl-8-(4-methylphenyl)sulfonyloxy-5-[methyl(sulfinato)amino]-1,6-naphthyridine
PubChem CID140586500
Molecular FormulaC18H16N3O7S2-
Molecular Weight450.47 g/mol
Exact Mass450.04
IUPAC Name7-methoxycarbonyl-8-(4-methylphenyl)sulfonyloxy-5-[methyl(sulfinato)amino]-1,6-naphthyridine
SMILESCOC(=O)c1nc(N(C)S(=O)[O-])c2cccnc2c1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H17N3O7S2/c1-11-6-8-12(9-7-11)30(25,26)28-16-14-13(5-4-10-19-14)17(21(2)29(23)24)20-15(16)18(22)27-3/h4-10H,1-3H3,(H,23,24)/p-1
InChIKeyYOLAZJBDSLNDQJ-UHFFFAOYSA-M
XLogP1.72
TPSA138.82 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.47
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

methyl 8-hydroxy-5-[methyl(methylsulfonyl)amino]-1,6-naphthyridine-7-carboxylate
CID 59645218
[5-bromo-7-[(4-phenoxyphenyl)methylcarbamoyl]-1,6-naphthyridin-8-yl] 4-methylbenzenesulfonate
CID 71514684
methyl 4-(4-methylphenyl)sulfonyloxynaphthalene-2-carboxylate
CID 11013717
[5-(1,1-dioxothiazinan-2-yl)-7-[(4-fluorophenyl)methylcarbamoyl]-1,6-naphthyridin-8-yl] 4-methylbenzenesulfonate
CID 59983162
(3-carbamoyl-2-pyridinyl) 4-methylbenzenesulfonate
CID 174559112
ethane;methoxymethane;methyl 5-[3-(dimethylamino)propyl-methylamino]-8-hydroxy-1,6-naphthyridine-7-carboxylate
CID 142807716
methyl 2-tert-butyl-6-(4-methylphenyl)sulfonyloxypyridine-4-carboxylate
CID 135067691
[8-[(4-fluorobenzoyl)amino]quinolin-5-yl] 4-methylbenzenesulfonate
CID 138976021
methyl 3-(4-methylbenzoyl)pyridine-2-carboxylate
CID 19700964
4-methoxycarbonyl-6-methyl-2-(4-methylphenyl)sulfonyloxybenzene-1,3-dicarboxylic acid
CID 174480719
methyl 2-methylpyridine-3-carboxylate
CID 7015327
ethane;8-hydroxy-7-methoxycarbonyl-1,6-naphthyridine-5-carboxylic acid
CID 142808011

Frequently Asked Questions

What is the IUPAC name of 7-methoxycarbonyl-8-(4-methylphenyl)sulfonyloxy-5-[methyl(sulfinato)amino]-1,6-naphthyridine?
The IUPAC name of 7-methoxycarbonyl-8-(4-methylphenyl)sulfonyloxy-5-[methyl(sulfinato)amino]-1,6-naphthyridine (CID 140586500) is 7-methoxycarbonyl-8-(4-methylphenyl)sulfonyloxy-5-[methyl(sulfinato)amino]-1,6-naphthyridine.
What is the SMILES notation for 7-methoxycarbonyl-8-(4-methylphenyl)sulfonyloxy-5-[methyl(sulfinato)amino]-1,6-naphthyridine?
The canonical SMILES for 7-methoxycarbonyl-8-(4-methylphenyl)sulfonyloxy-5-[methyl(sulfinato)amino]-1,6-naphthyridine is COC(=O)c1nc(N(C)S(=O)[O-])c2cccnc2c1OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 7-methoxycarbonyl-8-(4-methylphenyl)sulfonyloxy-5-[methyl(sulfinato)amino]-1,6-naphthyridine?
The InChIKey is YOLAZJBDSLNDQJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H17N3O7S2/c1-11-6-8-12(9-7-11)30(25,26)28-16-14-13(5-4-10-19-14)17(21(2)29(23)24)20-15(16)18(22)27-3/h4-10H,1-3H3,(H,23,24)/p-1.
What are the key properties of 7-methoxycarbonyl-8-(4-methylphenyl)sulfonyloxy-5-[methyl(sulfinato)amino]-1,6-naphthyridine?
7-methoxycarbonyl-8-(4-methylphenyl)sulfonyloxy-5-[methyl(sulfinato)amino]-1,6-naphthyridine has a molecular weight of 450.47 g/mol, XLogP of 1.72, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxycarbonyl-8-(4-methylphenyl)sulfonyloxy-5-[methyl(sulfinato)amino]-1,6-naphthyridine is sourced from PubChem (CID 140586500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).