methyl 2-[7-[(2,4-dinitrophenyl)sulfonylamino]-4-methyl-2-oxochromen-3-yl]acetate

C19H15N3O10S — CID 88850417

IUPACmethyl 2-[7-[(2,4-dinitrophenyl)sulfonylamino]-4-methyl-2-oxochromen-3-yl]acetate
SMILESCOC(=O)Cc1c(C)c2ccc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2oc1=O
InChIInChI=1S/C19H15N3O10S/c1-10-13-5-3-11(7-16(13)32-19(24)14(10)9-18(23)31-2)20-33(29,30)17-6-4-12(21(25)26)8-15(17)22(27)28/h3-8,20H,9H2,1-2H3
InChIKeyCBDYXMIUBQYNHB-UHFFFAOYSA-N
MW477.41 g/mol
LogP2.43
Rot. Bonds7

About methyl 2-[7-[(2,4-dinitrophenyl)sulfonylamino]-4-methyl-2-oxochromen-3-yl]acetate

methyl 2-[7-[(2,4-dinitrophenyl)sulfonylamino]-4-methyl-2-oxochromen-3-yl]acetate (PubChem CID 88850417) has the molecular formula C19H15N3O10S and a molecular weight of 477.41 g/mol. Its IUPAC name is methyl 2-[7-[(2,4-dinitrophenyl)sulfonylamino]-4-methyl-2-oxochromen-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[7-[(2,4-dinitrophenyl)sulfonylamino]-4-methyl-2-oxochromen-3-yl]acetate
PubChem CID88850417
Molecular FormulaC19H15N3O10S
Molecular Weight477.41 g/mol
Exact Mass477.05
IUPAC Namemethyl 2-[7-[(2,4-dinitrophenyl)sulfonylamino]-4-methyl-2-oxochromen-3-yl]acetate
SMILESCOC(=O)Cc1c(C)c2ccc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2oc1=O
InChIInChI=1S/C19H15N3O10S/c1-10-13-5-3-11(7-16(13)32-19(24)14(10)9-18(23)31-2)20-33(29,30)17-6-4-12(21(25)26)8-15(17)22(27)28/h3-8,20H,9H2,1-2H3
InChIKeyCBDYXMIUBQYNHB-UHFFFAOYSA-N
XLogP2.43
TPSA188.96 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.41
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[7-[(2,4-dinitrophenyl)sulfonylamino]-4-methyl-2-oxochromen-3-yl]acetate?
The IUPAC name of methyl 2-[7-[(2,4-dinitrophenyl)sulfonylamino]-4-methyl-2-oxochromen-3-yl]acetate (CID 88850417) is methyl 2-[7-[(2,4-dinitrophenyl)sulfonylamino]-4-methyl-2-oxochromen-3-yl]acetate.
What is the SMILES notation for methyl 2-[7-[(2,4-dinitrophenyl)sulfonylamino]-4-methyl-2-oxochromen-3-yl]acetate?
The canonical SMILES for methyl 2-[7-[(2,4-dinitrophenyl)sulfonylamino]-4-methyl-2-oxochromen-3-yl]acetate is COC(=O)Cc1c(C)c2ccc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2oc1=O.
What is the InChIKey of methyl 2-[7-[(2,4-dinitrophenyl)sulfonylamino]-4-methyl-2-oxochromen-3-yl]acetate?
The InChIKey is CBDYXMIUBQYNHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O10S/c1-10-13-5-3-11(7-16(13)32-19(24)14(10)9-18(23)31-2)20-33(29,30)17-6-4-12(21(25)26)8-15(17)22(27)28/h3-8,20H,9H2,1-2H3.
What are the key properties of methyl 2-[7-[(2,4-dinitrophenyl)sulfonylamino]-4-methyl-2-oxochromen-3-yl]acetate?
methyl 2-[7-[(2,4-dinitrophenyl)sulfonylamino]-4-methyl-2-oxochromen-3-yl]acetate has a molecular weight of 477.41 g/mol, XLogP of 2.43, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[7-[(2,4-dinitrophenyl)sulfonylamino]-4-methyl-2-oxochromen-3-yl]acetate is sourced from PubChem (CID 88850417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).