N-[7-(diethylamino)-2-oxochromen-3-yl]-2,4-dinitrobenzenesulfonamide

C19H18N4O8S — CID 102232158

IUPACN-[7-(diethylamino)-2-oxochromen-3-yl]-2,4-dinitrobenzenesulfonamide
SMILESCCN(CC)c1ccc2cc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c(=O)oc2c1
InChIInChI=1S/C19H18N4O8S/c1-3-21(4-2)13-6-5-12-9-15(19(24)31-17(12)11-13)20-32(29,30)18-8-7-14(22(25)26)10-16(18)23(27)28/h5-11,20H,3-4H2,1-2H3
InChIKeyFIRHVECKKBBJKF-UHFFFAOYSA-N
MW462.44 g/mol
LogP3.26
Rot. Bonds8

About N-[7-(diethylamino)-2-oxochromen-3-yl]-2,4-dinitrobenzenesulfonamide

N-[7-(diethylamino)-2-oxochromen-3-yl]-2,4-dinitrobenzenesulfonamide (PubChem CID 102232158) has the molecular formula C19H18N4O8S and a molecular weight of 462.44 g/mol. Its IUPAC name is N-[7-(diethylamino)-2-oxochromen-3-yl]-2,4-dinitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[7-(diethylamino)-2-oxochromen-3-yl]-2,4-dinitrobenzenesulfonamide
PubChem CID102232158
Molecular FormulaC19H18N4O8S
Molecular Weight462.44 g/mol
Exact Mass462.08
IUPAC NameN-[7-(diethylamino)-2-oxochromen-3-yl]-2,4-dinitrobenzenesulfonamide
SMILESCCN(CC)c1ccc2cc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c(=O)oc2c1
InChIInChI=1S/C19H18N4O8S/c1-3-21(4-2)13-6-5-12-9-15(19(24)31-17(12)11-13)20-32(29,30)18-8-7-14(22(25)26)10-16(18)23(27)28/h5-11,20H,3-4H2,1-2H3
InChIKeyFIRHVECKKBBJKF-UHFFFAOYSA-N
XLogP3.26
TPSA165.90 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.44
LogP ≤ 53.26
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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Frequently Asked Questions

What is the IUPAC name of N-[7-(diethylamino)-2-oxochromen-3-yl]-2,4-dinitrobenzenesulfonamide?
The IUPAC name of N-[7-(diethylamino)-2-oxochromen-3-yl]-2,4-dinitrobenzenesulfonamide (CID 102232158) is N-[7-(diethylamino)-2-oxochromen-3-yl]-2,4-dinitrobenzenesulfonamide.
What is the SMILES notation for N-[7-(diethylamino)-2-oxochromen-3-yl]-2,4-dinitrobenzenesulfonamide?
The canonical SMILES for N-[7-(diethylamino)-2-oxochromen-3-yl]-2,4-dinitrobenzenesulfonamide is CCN(CC)c1ccc2cc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c(=O)oc2c1.
What is the InChIKey of N-[7-(diethylamino)-2-oxochromen-3-yl]-2,4-dinitrobenzenesulfonamide?
The InChIKey is FIRHVECKKBBJKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O8S/c1-3-21(4-2)13-6-5-12-9-15(19(24)31-17(12)11-13)20-32(29,30)18-8-7-14(22(25)26)10-16(18)23(27)28/h5-11,20H,3-4H2,1-2H3.
What are the key properties of N-[7-(diethylamino)-2-oxochromen-3-yl]-2,4-dinitrobenzenesulfonamide?
N-[7-(diethylamino)-2-oxochromen-3-yl]-2,4-dinitrobenzenesulfonamide has a molecular weight of 462.44 g/mol, XLogP of 3.26, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-(diethylamino)-2-oxochromen-3-yl]-2,4-dinitrobenzenesulfonamide is sourced from PubChem (CID 102232158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).