N-(4-methyl-2-oxochromen-7-yl)-2,4-dinitrobenzenesulfonamide

C16H11N3O8S — CID 102201205

IUPACN-(4-methyl-2-oxochromen-7-yl)-2,4-dinitrobenzenesulfonamide
SMILESCc1cc(=O)oc2cc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])ccc12
InChIInChI=1S/C16H11N3O8S/c1-9-6-16(20)27-14-7-10(2-4-12(9)14)17-28(25,26)15-5-3-11(18(21)22)8-13(15)19(23)24/h2-8,17H,1H3
InChIKeyZTXOANMYZITUNU-UHFFFAOYSA-N
MW405.34 g/mol
LogP2.72
Rot. Bonds5

About N-(4-methyl-2-oxochromen-7-yl)-2,4-dinitrobenzenesulfonamide

N-(4-methyl-2-oxochromen-7-yl)-2,4-dinitrobenzenesulfonamide (PubChem CID 102201205) has the molecular formula C16H11N3O8S and a molecular weight of 405.34 g/mol. Its IUPAC name is N-(4-methyl-2-oxochromen-7-yl)-2,4-dinitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(4-methyl-2-oxochromen-7-yl)-2,4-dinitrobenzenesulfonamide
PubChem CID102201205
Molecular FormulaC16H11N3O8S
Molecular Weight405.34 g/mol
Exact Mass405.03
IUPAC NameN-(4-methyl-2-oxochromen-7-yl)-2,4-dinitrobenzenesulfonamide
SMILESCc1cc(=O)oc2cc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])ccc12
InChIInChI=1S/C16H11N3O8S/c1-9-6-16(20)27-14-7-10(2-4-12(9)14)17-28(25,26)15-5-3-11(18(21)22)8-13(15)19(23)24/h2-8,17H,1H3
InChIKeyZTXOANMYZITUNU-UHFFFAOYSA-N
XLogP2.72
TPSA162.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.34
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 N-(4-methyl-2-oxochromen-7-yl)-2,4-dinitrobenzenesulfonamide?
The IUPAC name of N-(4-methyl-2-oxochromen-7-yl)-2,4-dinitrobenzenesulfonamide (CID 102201205) is N-(4-methyl-2-oxochromen-7-yl)-2,4-dinitrobenzenesulfonamide.
What is the SMILES notation for N-(4-methyl-2-oxochromen-7-yl)-2,4-dinitrobenzenesulfonamide?
The canonical SMILES for N-(4-methyl-2-oxochromen-7-yl)-2,4-dinitrobenzenesulfonamide is Cc1cc(=O)oc2cc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])ccc12.
What is the InChIKey of N-(4-methyl-2-oxochromen-7-yl)-2,4-dinitrobenzenesulfonamide?
The InChIKey is ZTXOANMYZITUNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3O8S/c1-9-6-16(20)27-14-7-10(2-4-12(9)14)17-28(25,26)15-5-3-11(18(21)22)8-13(15)19(23)24/h2-8,17H,1H3.
What are the key properties of N-(4-methyl-2-oxochromen-7-yl)-2,4-dinitrobenzenesulfonamide?
N-(4-methyl-2-oxochromen-7-yl)-2,4-dinitrobenzenesulfonamide has a molecular weight of 405.34 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methyl-2-oxochromen-7-yl)-2,4-dinitrobenzenesulfonamide is sourced from PubChem (CID 102201205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).