3-(diethylamino)-N-(4-ethylphenyl)-1,4-dioxonaphthalene-2-sulfonamide

C22H24N2O4S — CID 25047209

IUPAC3-(diethylamino)-N-(4-ethylphenyl)-1,4-dioxonaphthalene-2-sulfonamide
SMILESCCc1ccc(NS(=O)(=O)C2=C(N(CC)CC)C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C22H24N2O4S/c1-4-15-11-13-16(14-12-15)23-29(27,28)22-19(24(5-2)6-3)20(25)17-9-7-8-10-18(17)21(22)26/h7-14,23H,4-6H2,1-3H3
InChIKeyMBRCDXSEGWHEAG-UHFFFAOYSA-N
MW412.51 g/mol
LogP3.62
Rot. Bonds7

About 3-(diethylamino)-N-(4-ethylphenyl)-1,4-dioxonaphthalene-2-sulfonamide

3-(diethylamino)-N-(4-ethylphenyl)-1,4-dioxonaphthalene-2-sulfonamide (PubChem CID 25047209) has the molecular formula C22H24N2O4S and a molecular weight of 412.51 g/mol. Its IUPAC name is 3-(diethylamino)-N-(4-ethylphenyl)-1,4-dioxonaphthalene-2-sulfonamide.

Molecular Properties

Compound Name3-(diethylamino)-N-(4-ethylphenyl)-1,4-dioxonaphthalene-2-sulfonamide
PubChem CID25047209
Molecular FormulaC22H24N2O4S
Molecular Weight412.51 g/mol
Exact Mass412.15
IUPAC Name3-(diethylamino)-N-(4-ethylphenyl)-1,4-dioxonaphthalene-2-sulfonamide
SMILESCCc1ccc(NS(=O)(=O)C2=C(N(CC)CC)C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C22H24N2O4S/c1-4-15-11-13-16(14-12-15)23-29(27,28)22-19(24(5-2)6-3)20(25)17-9-7-8-10-18(17)21(22)26/h7-14,23H,4-6H2,1-3H3
InChIKeyMBRCDXSEGWHEAG-UHFFFAOYSA-N
XLogP3.62
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

3-(diethylamino)-1,4-dioxo-N-phenylnaphthalene-2-sulfonamide
CID 25037475
N-(4-butylphenyl)-3-(dipropylamino)-1,4-dioxonaphthalene-2-sulfonamide
CID 25048049
3-(diethylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,4-dioxonaphthalene-2-sulfonamide
CID 25041252
N-(4-ethylphenyl)-2-methylsulfonylbenzenesulfonamide
CID 86920060
3-N-(4-ethylphenyl)benzene-1,3-disulfonamide
CID 31065784
N-(2,5-dimethylphenyl)-3-(dipropylamino)-1,4-dioxonaphthalene-2-sulfonamide
CID 25037287
N-(4-ethylphenyl)ethanesulfonamide
CID 896511
4-ethyl-N-(4-iodophenyl)benzenesulfonamide
CID 1305687
N-(4-ethylphenyl)-3-[3-[(4-ethylphenyl)sulfamoyl]phenyl]sulfonylbenzenesulfonamide
CID 160503977
2-chloro-3-(N,4-diethylanilino)naphthalene-1,4-dione
CID 126538141
2-(dipropylamino)-3-methylsulfonylnaphthalene-1,4-dione
CID 14053079
N-(4-ethylphenyl)-4-propylbenzenesulfonamide
CID 22773839

Frequently Asked Questions

What is the IUPAC name of 3-(diethylamino)-N-(4-ethylphenyl)-1,4-dioxonaphthalene-2-sulfonamide?
The IUPAC name of 3-(diethylamino)-N-(4-ethylphenyl)-1,4-dioxonaphthalene-2-sulfonamide (CID 25047209) is 3-(diethylamino)-N-(4-ethylphenyl)-1,4-dioxonaphthalene-2-sulfonamide.
What is the SMILES notation for 3-(diethylamino)-N-(4-ethylphenyl)-1,4-dioxonaphthalene-2-sulfonamide?
The canonical SMILES for 3-(diethylamino)-N-(4-ethylphenyl)-1,4-dioxonaphthalene-2-sulfonamide is CCc1ccc(NS(=O)(=O)C2=C(N(CC)CC)C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of 3-(diethylamino)-N-(4-ethylphenyl)-1,4-dioxonaphthalene-2-sulfonamide?
The InChIKey is MBRCDXSEGWHEAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O4S/c1-4-15-11-13-16(14-12-15)23-29(27,28)22-19(24(5-2)6-3)20(25)17-9-7-8-10-18(17)21(22)26/h7-14,23H,4-6H2,1-3H3.
What are the key properties of 3-(diethylamino)-N-(4-ethylphenyl)-1,4-dioxonaphthalene-2-sulfonamide?
3-(diethylamino)-N-(4-ethylphenyl)-1,4-dioxonaphthalene-2-sulfonamide has a molecular weight of 412.51 g/mol, XLogP of 3.62, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diethylamino)-N-(4-ethylphenyl)-1,4-dioxonaphthalene-2-sulfonamide is sourced from PubChem (CID 25047209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).