N-ethyl-N-[3-(4-nitrophenyl)-2-oxochromen-7-yl]benzenesulfonamide

C23H18N2O6S — CID 19090608

IUPACN-ethyl-N-[3-(4-nitrophenyl)-2-oxochromen-7-yl]benzenesulfonamide
SMILESCCN(c1ccc2cc(-c3ccc([N+](=O)[O-])cc3)c(=O)oc2c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C23H18N2O6S/c1-2-24(32(29,30)20-6-4-3-5-7-20)19-13-10-17-14-21(23(26)31-22(17)15-19)16-8-11-18(12-9-16)25(27)28/h3-15H,2H2,1H3
InChIKeyMAXSBYFPICLTEQ-UHFFFAOYSA-N
MW450.47 g/mol
LogP4.58
Rot. Bonds6

About N-ethyl-N-[3-(4-nitrophenyl)-2-oxochromen-7-yl]benzenesulfonamide

N-ethyl-N-[3-(4-nitrophenyl)-2-oxochromen-7-yl]benzenesulfonamide (PubChem CID 19090608) has the molecular formula C23H18N2O6S and a molecular weight of 450.47 g/mol. Its IUPAC name is N-ethyl-N-[3-(4-nitrophenyl)-2-oxochromen-7-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-ethyl-N-[3-(4-nitrophenyl)-2-oxochromen-7-yl]benzenesulfonamide
PubChem CID19090608
Molecular FormulaC23H18N2O6S
Molecular Weight450.47 g/mol
Exact Mass450.09
IUPAC NameN-ethyl-N-[3-(4-nitrophenyl)-2-oxochromen-7-yl]benzenesulfonamide
SMILESCCN(c1ccc2cc(-c3ccc([N+](=O)[O-])cc3)c(=O)oc2c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C23H18N2O6S/c1-2-24(32(29,30)20-6-4-3-5-7-20)19-13-10-17-14-21(23(26)31-22(17)15-19)16-8-11-18(12-9-16)25(27)28/h3-15H,2H2,1H3
InChIKeyMAXSBYFPICLTEQ-UHFFFAOYSA-N
XLogP4.58
TPSA110.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.47
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

7-[ethyl(1-hydroxyethyl)amino]-3-(4-nitrophenyl)chromen-2-one
CID 19090615
N-ethyl-4-nitro-N-phenylbenzenesulfonamide
CID 779735
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethyl-4-nitrobenzenesulfonamide
CID 100528191
7-(dimethylamino)-3-phenylchromen-2-one
CID 10611726
N-(4-chlorophenyl)-N-ethyl-4-nitrobenzenesulfonamide
CID 86258856
N-(3,5-dimethylphenyl)-N-ethyl-4-nitrobenzenesulfonamide
CID 94622914
4-(7-nitro-2-oxochromen-3-yl)benzoic acid
CID 170776286
N-ethyl-2-oxo-N-phenylchromene-6-sulfonamide
CID 30713094
4-[7-(diethylamino)-2-oxochromen-3-yl]benzonitrile
CID 19090609
N-ethyl-N-(3-methoxyphenyl)-4-nitrobenzenesulfonamide
CID 100525748
7-(diethylamino)-3-[4-(N-naphthalen-1-ylanilino)phenyl]chromen-2-one
CID 58612991
7-(diethylamino)-3-[(E)-2-(4-nitrophenyl)ethenyl]chromen-2-one
CID 15686902

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[3-(4-nitrophenyl)-2-oxochromen-7-yl]benzenesulfonamide?
The IUPAC name of N-ethyl-N-[3-(4-nitrophenyl)-2-oxochromen-7-yl]benzenesulfonamide (CID 19090608) is N-ethyl-N-[3-(4-nitrophenyl)-2-oxochromen-7-yl]benzenesulfonamide.
What is the SMILES notation for N-ethyl-N-[3-(4-nitrophenyl)-2-oxochromen-7-yl]benzenesulfonamide?
The canonical SMILES for N-ethyl-N-[3-(4-nitrophenyl)-2-oxochromen-7-yl]benzenesulfonamide is CCN(c1ccc2cc(-c3ccc([N+](=O)[O-])cc3)c(=O)oc2c1)S(=O)(=O)c1ccccc1.
What is the InChIKey of N-ethyl-N-[3-(4-nitrophenyl)-2-oxochromen-7-yl]benzenesulfonamide?
The InChIKey is MAXSBYFPICLTEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O6S/c1-2-24(32(29,30)20-6-4-3-5-7-20)19-13-10-17-14-21(23(26)31-22(17)15-19)16-8-11-18(12-9-16)25(27)28/h3-15H,2H2,1H3.
What are the key properties of N-ethyl-N-[3-(4-nitrophenyl)-2-oxochromen-7-yl]benzenesulfonamide?
N-ethyl-N-[3-(4-nitrophenyl)-2-oxochromen-7-yl]benzenesulfonamide has a molecular weight of 450.47 g/mol, XLogP of 4.58, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[3-(4-nitrophenyl)-2-oxochromen-7-yl]benzenesulfonamide is sourced from PubChem (CID 19090608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).