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

C18H13N3O10S — CID 88850425

IUPAC2-[7-[(2,4-dinitrophenyl)sulfonylamino]-4-methyl-2-oxochromen-3-yl]acetic acid
SMILESCc1c(CC(=O)O)c(=O)oc2cc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])ccc12
InChIInChI=1S/C18H13N3O10S/c1-9-12-4-2-10(6-15(12)31-18(24)13(9)8-17(22)23)19-32(29,30)16-5-3-11(20(25)26)7-14(16)21(27)28/h2-7,19H,8H2,1H3,(H,22,23)
InChIKeyOYAGWCVQICTKKG-UHFFFAOYSA-N
MW463.38 g/mol
LogP2.35
Rot. Bonds7

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

2-[7-[(2,4-dinitrophenyl)sulfonylamino]-4-methyl-2-oxochromen-3-yl]acetic acid (PubChem CID 88850425) has the molecular formula C18H13N3O10S and a molecular weight of 463.38 g/mol. Its IUPAC name is 2-[7-[(2,4-dinitrophenyl)sulfonylamino]-4-methyl-2-oxochromen-3-yl]acetic acid.

Molecular Properties

Compound Name2-[7-[(2,4-dinitrophenyl)sulfonylamino]-4-methyl-2-oxochromen-3-yl]acetic acid
PubChem CID88850425
Molecular FormulaC18H13N3O10S
Molecular Weight463.38 g/mol
Exact Mass463.03
IUPAC Name2-[7-[(2,4-dinitrophenyl)sulfonylamino]-4-methyl-2-oxochromen-3-yl]acetic acid
SMILESCc1c(CC(=O)O)c(=O)oc2cc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])ccc12
InChIInChI=1S/C18H13N3O10S/c1-9-12-4-2-10(6-15(12)31-18(24)13(9)8-17(22)23)19-32(29,30)16-5-3-11(20(25)26)7-14(16)21(27)28/h2-7,19H,8H2,1H3,(H,22,23)
InChIKeyOYAGWCVQICTKKG-UHFFFAOYSA-N
XLogP2.35
TPSA199.96 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.38
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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 2-[7-[(2,4-dinitrophenyl)sulfonylamino]-4-methyl-2-oxochromen-3-yl]acetic acid?
The IUPAC name of 2-[7-[(2,4-dinitrophenyl)sulfonylamino]-4-methyl-2-oxochromen-3-yl]acetic acid (CID 88850425) is 2-[7-[(2,4-dinitrophenyl)sulfonylamino]-4-methyl-2-oxochromen-3-yl]acetic acid.
What is the SMILES notation for 2-[7-[(2,4-dinitrophenyl)sulfonylamino]-4-methyl-2-oxochromen-3-yl]acetic acid?
The canonical SMILES for 2-[7-[(2,4-dinitrophenyl)sulfonylamino]-4-methyl-2-oxochromen-3-yl]acetic acid is Cc1c(CC(=O)O)c(=O)oc2cc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])ccc12.
What is the InChIKey of 2-[7-[(2,4-dinitrophenyl)sulfonylamino]-4-methyl-2-oxochromen-3-yl]acetic acid?
The InChIKey is OYAGWCVQICTKKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O10S/c1-9-12-4-2-10(6-15(12)31-18(24)13(9)8-17(22)23)19-32(29,30)16-5-3-11(20(25)26)7-14(16)21(27)28/h2-7,19H,8H2,1H3,(H,22,23).
What are the key properties of 2-[7-[(2,4-dinitrophenyl)sulfonylamino]-4-methyl-2-oxochromen-3-yl]acetic acid?
2-[7-[(2,4-dinitrophenyl)sulfonylamino]-4-methyl-2-oxochromen-3-yl]acetic acid has a molecular weight of 463.38 g/mol, XLogP of 2.35, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[(2,4-dinitrophenyl)sulfonylamino]-4-methyl-2-oxochromen-3-yl]acetic acid is sourced from PubChem (CID 88850425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).