methyl 2-[4-methyl-7-[(5-nitro-2-pyridinyl)sulfonylamino]-2-oxochromen-3-yl]acetate

C18H15N3O8S — CID 86668471

IUPACmethyl 2-[4-methyl-7-[(5-nitro-2-pyridinyl)sulfonylamino]-2-oxochromen-3-yl]acetate
SMILESCOC(=O)Cc1c(C)c2ccc(NS(=O)(=O)c3ccc([N+](=O)[O-])cn3)cc2oc1=O
InChIInChI=1S/C18H15N3O8S/c1-10-13-5-3-11(7-15(13)29-18(23)14(10)8-17(22)28-2)20-30(26,27)16-6-4-12(9-19-16)21(24)25/h3-7,9,20H,8H2,1-2H3
InChIKeyFULXRWFNMRVPGO-UHFFFAOYSA-N
MW433.40 g/mol
LogP1.92
Rot. Bonds6

About methyl 2-[4-methyl-7-[(5-nitro-2-pyridinyl)sulfonylamino]-2-oxochromen-3-yl]acetate

methyl 2-[4-methyl-7-[(5-nitro-2-pyridinyl)sulfonylamino]-2-oxochromen-3-yl]acetate (PubChem CID 86668471) has the molecular formula C18H15N3O8S and a molecular weight of 433.40 g/mol. Its IUPAC name is methyl 2-[4-methyl-7-[(5-nitro-2-pyridinyl)sulfonylamino]-2-oxochromen-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-methyl-7-[(5-nitro-2-pyridinyl)sulfonylamino]-2-oxochromen-3-yl]acetate
PubChem CID86668471
Molecular FormulaC18H15N3O8S
Molecular Weight433.40 g/mol
Exact Mass433.06
IUPAC Namemethyl 2-[4-methyl-7-[(5-nitro-2-pyridinyl)sulfonylamino]-2-oxochromen-3-yl]acetate
SMILESCOC(=O)Cc1c(C)c2ccc(NS(=O)(=O)c3ccc([N+](=O)[O-])cn3)cc2oc1=O
InChIInChI=1S/C18H15N3O8S/c1-10-13-5-3-11(7-15(13)29-18(23)14(10)8-17(22)28-2)20-30(26,27)16-6-4-12(9-19-16)21(24)25/h3-7,9,20H,8H2,1-2H3
InChIKeyFULXRWFNMRVPGO-UHFFFAOYSA-N
XLogP1.92
TPSA158.71 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.40
LogP ≤ 51.92
H-Bond Donors ≤ 51
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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Related Compounds

2-[7-[(2-cyano-4-nitrophenyl)sulfonylamino]-4-methyl-2-oxochromen-3-yl]acetic acid
CID 86668469
methyl 2-[6-chloro-4-methyl-7-[(4-nitrophenyl)methoxy]-2-oxochromen-3-yl]acetate
CID 1422245
methyl 2-(7-amino-4-methyl-2-oxochromen-3-yl)acetate
CID 86668467
2-(3-ethyl-4-methyl-2-oxochromen-7-yl)oxy-N-(4-nitrophenyl)acetamide
CID 2924556
methyl 2-[4-methyl-2-oxo-7-[(2R)-3-oxobutan-2-yl]oxychromen-3-yl]acetate
CID 906861
ethyl 3-[7-[(2-methoxy-5-nitrophenyl)methoxy]-4-methyl-2-oxochromen-3-yl]propanoate
CID 1296035
methyl 2-[7-[(4-bromophenyl)methoxy]-4-methyl-2-oxochromen-3-yl]acetate
CID 1307271
methyl 2-[7-[2-(diethylamino)-2-oxoethoxy]-4-methyl-2-oxochromen-3-yl]acetate
CID 1297076
methyl 2-[4-methyl-2-oxo-7-[(2S)-1-oxo-1-phenylpropan-2-yl]oxychromen-3-yl]acetate
CID 1307141
2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetate
CID 6921838
methyl 2-[6-chloro-4-methyl-7-(2-methylprop-2-enoxy)-2-oxochromen-3-yl]acetate
CID 907261
methyl 2-(7-ethoxy-4,8-dimethyl-2-oxochromen-3-yl)acetate
CID 907353

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-methyl-7-[(5-nitro-2-pyridinyl)sulfonylamino]-2-oxochromen-3-yl]acetate?
The IUPAC name of methyl 2-[4-methyl-7-[(5-nitro-2-pyridinyl)sulfonylamino]-2-oxochromen-3-yl]acetate (CID 86668471) is methyl 2-[4-methyl-7-[(5-nitro-2-pyridinyl)sulfonylamino]-2-oxochromen-3-yl]acetate.
What is the SMILES notation for methyl 2-[4-methyl-7-[(5-nitro-2-pyridinyl)sulfonylamino]-2-oxochromen-3-yl]acetate?
The canonical SMILES for methyl 2-[4-methyl-7-[(5-nitro-2-pyridinyl)sulfonylamino]-2-oxochromen-3-yl]acetate is COC(=O)Cc1c(C)c2ccc(NS(=O)(=O)c3ccc([N+](=O)[O-])cn3)cc2oc1=O.
What is the InChIKey of methyl 2-[4-methyl-7-[(5-nitro-2-pyridinyl)sulfonylamino]-2-oxochromen-3-yl]acetate?
The InChIKey is FULXRWFNMRVPGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O8S/c1-10-13-5-3-11(7-15(13)29-18(23)14(10)8-17(22)28-2)20-30(26,27)16-6-4-12(9-19-16)21(24)25/h3-7,9,20H,8H2,1-2H3.
What are the key properties of methyl 2-[4-methyl-7-[(5-nitro-2-pyridinyl)sulfonylamino]-2-oxochromen-3-yl]acetate?
methyl 2-[4-methyl-7-[(5-nitro-2-pyridinyl)sulfonylamino]-2-oxochromen-3-yl]acetate has a molecular weight of 433.40 g/mol, XLogP of 1.92, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-methyl-7-[(5-nitro-2-pyridinyl)sulfonylamino]-2-oxochromen-3-yl]acetate is sourced from PubChem (CID 86668471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).